4-(cyclopropylmethyl)-N-(2-methoxyphenyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 347940
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N3O2/c1-15(2)18-14-23(12-6-11-22(18)13-16-9-10-16)20(24)21-17-7-4-5-8-19(17)25-3/h4-5,7-8,15-16,18H,6,9-14H2,1-3H3,(H,21,24)
• InChIKey: ZPYMVARCELTKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-(2-methoxyphenyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.880948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24409917
• LogD (pH = 7.4): 0.9814962
• Log P: 3.1588182
• 摩尔折射率: 102.1262 cm^3
• 极化性: 39.18792 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5