4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 391588
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(nccc1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccnc1C
• InChI: InChI=1S/C21H25N3O2/c1-3-18-15-23(21(26)19-10-7-12-22-16(19)2)13-11-20(25)24(18)14-17-8-5-4-6-9-17/h4-10,12,18H,3,11,13-15H2,1-2H3
• InChIKey: MVOQDFHWAASQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methyl-3-pyridinyl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9878464
• LogD (pH = 7.4): 2.0317948
• Log P: 2.0323873
• 摩尔折射率: 101.3504 cm^3
• 极化性: 38.831623 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4