N-cyclohexyl-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 608343
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(CN(C(=O)NC2CCCCC2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C19H33N3O2/c1-14(2)17-13-21(19(24)20-16-6-4-3-5-7-16)11-10-18(23)22(17)12-15-8-9-15/h14-17H,3-13H2,1-2H3,(H,20,24)
• InChIKey: BRPJHEKOUKOHBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.374992
• LogD (pH = 7.4): 2.374993
• Log P: 2.374993
• 摩尔折射率: 94.6339 cm^3
• 极化性: 37.094585 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4