N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-2-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 327986
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1nnc(o1)C)c2)CCc1ccncc1
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCc1ccncc1
• InChI: InChI=1S/C20H19N5O3/c1-13-23-24-18(28-13)11-22-19(26)15-2-3-17-16(10-15)12-25(20(17)27)9-6-14-4-7-21-8-5-14/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,22,26)
• InChIKey: AXXROZQJERLMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-2-[2-(pyridin-4-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-2-[2-(pyridin-4-yl)ethyl]-3H-isoindole-5-carboxamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-2-(2-pyridin-4-ylethyl)isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32190472
• LogD (pH = 7.4): -0.20734848
• Log P: -0.20561218
• 摩尔折射率: 103.9761 cm^3
• 极化性: 37.83983 Å^3
• 极化表面积: 101.22 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: 1
• Log P: -0.34
• LOG S: -1.67
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6