(11S)-N-butyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 211628
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCCC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-2-3-12-24-22(27)19-13-17-14-8-6-7-11-18(14)25-20(17)21-15-9-4-5-10-16(15)23(28)26(19)21/h4-11,19,21,25H,2-3,12-13H2,1H3,(H,24,27)/t19-,21?/m0/s1
• InChIKey: IUPORXFZZVYHHA-ZQRQZVKFSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-butyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-butyl-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164267538
• PubChem CID: 16403979

理论计算性质

• Acid pKa: 14.100133
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2959294
• LogD (pH = 7.4): 3.2959294
• Log P: 3.2959294
• 摩尔折射率: 108.4632 cm^3
• 极化性: 42.438854 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds