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

• ChemBase编号: 519422
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C(=O)(Nc1c(cc(cc1C)Cl)C)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Clc1cc(C)c(c(c1)C)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25ClN4O/c1-15-12-18(21)13-16(2)19(15)23-20(26)25-9-3-8-24(10-11-25)14-17-4-6-22-7-5-17/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: PTIGEMXZALQPLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3590614
• LogD (pH = 7.4): 3.0050786
• Log P: 3.3695302
• 摩尔折射率: 107.6495 cm^3
• 极化性: 40.430744 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: 3.0
• LOG S: -3.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3