3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid

• ChemBase编号: 201985
• 分子式: C31H31ClN4O5S
• 平均质量: 607.11964
• 单一同位素质量: 606.17036879
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)N/N=C/c1cc(CN2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C29H27ClN4O3S.C2H4O2/c1-37-24-10-9-18(13-31-32-29(36)28-27(30)22-5-2-3-7-25(22)38-28)11-21(24)17-33-14-19-12-20(16-33)23-6-4-8-26(35)34(23)15-19;1-2(3)4/h2-11,13,19-20H,12,14-17H2,1H3,(H,32,36);1H3,(H,3,4)/b31-13+
• InChIKey: JZGZOWKELSDHPR-WSLGSFSUSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid
• IUPAC传统名: 3-chloro-N'-[(1E)-(4-methoxy-3-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]-1-benzothiophene-2-carbohydrazide; acetic acid

登记号

• PubChem SID: 164257895
• PubChem CID: 52993907

理论计算性质

• Acid pKa: 9.971273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3846759
• LogD (pH = 7.4): 3.132313
• Log P: 4.1115065
• 摩尔折射率: 153.4053 cm^3
• 极化性: 58.08131 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds