4-benzyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 751082
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCN(Cc2c(c(=O)c(c[nH]2)C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H29N3O2/c1-4-19-14-24(15-20-17(3)22(27)16(2)12-23-20)11-10-21(26)25(19)13-18-8-6-5-7-9-18/h5-9,12,19H,4,10-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: XHZGNFNTXZVJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.837894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1534752
• LogD (pH = 7.4): 2.5937426
• Log P: 2.7762132
• 摩尔折射率: 109.4062 cm^3
• 极化性: 41.797962 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5