4-(cyclopropylmethyl)-1-(2-hydroxypyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 554515
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(CN(C(=O)c2c(nccc2)O)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)15-11-20(18(24)14-4-3-8-19-17(14)23)9-7-16(22)21(15)10-13-5-6-13/h3-4,8,12-13,15H,5-7,9-11H2,1-2H3,(H,19,23)
• InChIKey: LHGKYDMXZYROAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-hydroxypyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2-hydroxypyridine-3-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2-hydroxypyridin-3-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.01639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.262954
• LogD (pH = 7.4): 2.2619512
• Log P: 2.2629862
• 摩尔折射率: 90.8543 cm^3
• 极化性: 34.750744 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.2
• LOG S: -3.1
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4