1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 358070
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(noc1CN(C(=O)c1cc2ncn(c2cc1)CCO)C)c1ccccc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(12-18-22-19(23-28-18)14-5-3-2-4-6-14)20(27)15-7-8-17-16(11-15)21-13-25(17)9-10-26/h2-8,11,13,26H,9-10,12H2,1H3
• InChIKey: YBLVNWKYHODUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.064578
• LogD (pH = 7.4): 2.1294045
• Log P: 2.1303122
• 摩尔折射率: 114.9961 cm^3
• 极化性: 40.36235 Å^3
• 极化表面积: 97.28 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: 1.44
• LOG S: -3.18
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6