N-(3-butoxypropyl)-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 214274
• 分子式: C34H36N4O4
• 平均质量: 564.67404
• 单一同位素质量: 564.27365565
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCCCOCCCC)cc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H36N4O4/c1-3-4-19-42-20-7-18-35-32(39)24-14-16-25(17-15-24)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)23-12-10-22(2)11-13-23/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: UXSVWBGPFFSUHP-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxypropyl)-4-[(15S)-10-(4-methylphenyl)-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
• IUPAC传统名: N-(3-butoxypropyl)-4-[(15S)-10-(4-methylphenyl)-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: 164270184
• PubChem CID: 16405322

理论计算性质

• Acid pKa: 12.916291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.359032
• LogD (pH = 7.4): 5.359031
• Log P: 5.359032
• 摩尔折射率: 162.3302 cm^3
• 极化性: 63.03876 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 10
• 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