3-(carbamoylamino)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}propanamide

• ChemBase编号: 484923
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCNC(=O)N)CCCCCC2
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCCc1[nH]2)CCNC(=O)N
• InChI: InChI=1S/C19H26N4O2/c20-19(25)21-10-9-18(24)22-12-13-7-8-17-15(11-13)14-5-3-1-2-4-6-16(14)23-17/h7-8,11,23H,1-6,9-10,12H2,(H,22,24)(H3,20,21,25)
• InChIKey: OBITTYXKEGQBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylamino)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}propanamide
• IUPAC传统名: 3-(carbamoylamino)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}propanamide
• 别名: 3-[(aminocarbonyl)amino]-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.103349
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 1.920292
• LogD (pH = 7.4): 1.920292
• Log P: 1.920292
• 摩尔折射率: 97.957 cm^3
• 极化性: 38.446728 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 4
• Log P: 2.34
• LOG S: -3.69
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5