N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 551897
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N5O/c26-20(23-17-5-6-19-16(14-17)7-9-22-19)25-11-3-10-24(12-13-25)15-18-4-1-2-8-21-18/h1-2,4-9,14,22H,3,10-13,15H2,(H,23,26)
• InChIKey: SONMYEUDMWUAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1H-indol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-1H-indol-5-yl-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7503038
• LogD (pH = 7.4): 1.8492163
• Log P: 1.9188766
• 摩尔折射率: 103.3266 cm^3
• 极化性: 40.26157 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.39
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3