4-(cyclopropylmethyl)-1-(4-hydroxy-3-methoxybenzoyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 662046
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(CN(C(=O)c2cc(c(cc2)O)OC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H28N2O4/c1-13(2)16-12-21(9-8-19(24)22(16)11-14-4-5-14)20(25)15-6-7-17(23)18(10-15)26-3/h6-7,10,13-14,16,23H,4-5,8-9,11-12H2,1-3H3
• InChIKey: LKSZQPHYEMVEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-hydroxy-3-methoxybenzoyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(4-hydroxy-3-methoxybenzoyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(4-hydroxy-3-methoxybenzoyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 8.944879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0783744
• LogD (pH = 7.4): 2.0664072
• Log P: 2.0785298
• 摩尔折射率: 99.1609 cm^3
• 极化性: 38.15485 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5