4-benzyl-3-ethyl-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 748469
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCN(CC1CC)Cc1ncc(c(c1)O)OC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-18-15-23(14-17-11-19(25)20(27-2)12-22-17)10-9-21(26)24(18)13-16-7-5-4-6-8-16/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3,(H,22,25)
• InChIKey: VTTMCVXUSAGGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.416973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5182236
• LogD (pH = 7.4): 2.139896
• Log P: 2.1646566
• 摩尔折射率: 104.3517 cm^3
• 极化性: 40.720947 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6