N-(2,3-dihydro-1H-inden-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 464057
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C21H26N4O/c26-21(23-20-10-4-7-17-6-3-9-19(17)20)25-13-5-12-24(14-15-25)16-18-8-1-2-11-22-18/h1-2,4,7-8,10-11H,3,5-6,9,12-16H2,(H,23,26)
• InChIKey: PABQEKFVYJAKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6455514
• LogD (pH = 7.4): 2.7559273
• Log P: 2.8278003
• 摩尔折射率: 105.1213 cm^3
• 极化性: 39.68558 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.3
• LOG S: -2.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3