4-(cyclopropylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 608548
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C21H28N2O4/c1-13(2)16-11-22(9-8-19(25)23(16)10-14-6-7-14)21(26)15-12-27-18-5-3-4-17(24)20(15)18/h12-14,16H,3-11H2,1-2H3
• InChIKey: MSORYMANPRSGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.038272
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7519838
• LogD (pH = 7.4): 1.7519844
• Log P: 1.7519844
• 摩尔折射率: 101.5304 cm^3
• 极化性: 38.6162 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4