N-(3-chloro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 784110
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C(=O)(Nc1c(c(ccc1C)Cl)C)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C20H25ClN4O/c1-15-7-8-18(21)16(2)19(15)23-20(26)25-11-5-10-24(12-13-25)14-17-6-3-4-9-22-17/h3-4,6-9H,5,10-14H2,1-2H3,(H,23,26)
• InChIKey: GRPNQVVAJOTIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-chloro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-chloro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2700717
• LogD (pH = 7.4): 3.379345
• Log P: 3.4510021
• 摩尔折射率: 107.1273 cm^3
• 极化性: 40.431446 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: 3.12
• LOG S: -3.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3