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

• ChemBase编号: 719680
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(CN(C(=O)c2c(ccc(c2)C)O)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)17-12-21(9-8-19(24)22(17)11-15-5-6-15)20(25)16-10-14(3)4-7-18(16)23/h4,7,10,13,15,17,23H,5-6,8-9,11-12H2,1-3H3
• InChIKey: JTYWXCDEDXSCOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.529571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.399219
• LogD (pH = 7.4): 3.3687541
• Log P: 3.3996224
• 摩尔折射率: 97.7389 cm^3
• 极化性: 37.385353 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4