4-(cyclopropylmethyl)-N-[(2-methylphenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 707660
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(CN(C(=O)NCc2c(C)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)19-14-23(11-10-20(25)24(19)13-17-8-9-17)21(26)22-12-18-7-5-4-6-16(18)3/h4-7,15,17,19H,8-14H2,1-3H3,(H,22,26)
• InChIKey: GNAHDQOBMDXMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-[(2-methylphenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-N-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-N-(2-methylbenzyl)-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.413623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8136163
• LogD (pH = 7.4): 2.813617
• Log P: 2.813617
• 摩尔折射率: 103.2735 cm^3
• 极化性: 39.966225 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5