N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 511734
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1nc2c([nH]1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)cccc2)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-25(13-17-21-15-9-5-6-10-16(15)22-17)19(26)12-11-18-23-24-20(27-18)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22)
• InChIKey: VAHVZKXMXXQUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.469392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5271939
• LogD (pH = 7.4): 1.6498237
• Log P: 1.6516905
• 摩尔折射率: 111.8849 cm^3
• 极化性: 40.041348 Å^3
• 极化表面积: 87.91 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: 0.66
• LOG S: -4.73
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6