2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 224097
• 分子式: C34H30N4O4
• 平均质量: 558.6264
• 单一同位素质量: 558.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccco1)C
• InChI: InChI=1S/C34H30N4O4/c1-20(2)21-13-15-22(16-14-21)31-30-26(24-9-3-5-11-27(24)36-30)18-29-33(40)38(34(41)37(29)31)28-12-6-4-10-25(28)32(39)35-19-23-8-7-17-42-23/h3-17,20,29,31,36H,18-19H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: DWMBNTXPYVHBLQ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164280007
• PubChem CID: 44664759

理论计算性质

• Acid pKa: 12.874552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5384564
• LogD (pH = 7.4): 5.538455
• Log P: 5.5384564
• 摩尔折射率: 158.7008 cm^3
• 极化性: 61.43394 Å^3
• 极化表面积: 98.65 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

• 分类: Derivatives & analogs of Natural Compounds