N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 505471
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(noc1CN(C(=O)CCn1c(=O)cccc1C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H19N5O3/c1-13-4-3-5-17(25)23(13)11-8-16(24)22(2)12-15-20-18(21-26-15)14-6-9-19-10-7-14/h3-7,9-10H,8,11-12H2,1-2H3
• InChIKey: BEZRVHNLMCFQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-6-oxopyridin-1-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82629037
• LogD (pH = 7.4): 0.82683253
• Log P: 0.82683945
• 摩尔折射率: 108.9706 cm^3
• 极化性: 36.311028 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6