N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 467395
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N1CCC(Cc3nc(no3)C)CC1)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H24N6O3/c1-12-20-17(28-22-12)10-13-6-8-25(9-7-13)18(26)21-14-4-5-15-16(11-14)24(3)19(27)23(15)2/h4-5,11,13H,6-10H2,1-3H3,(H,21,26)
• InChIKey: HAFVBNGIQNEXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2325182
• LogD (pH = 7.4): 2.232518
• Log P: 2.2325187
• 摩尔折射率: 105.6122 cm^3
• 极化性: 38.40617 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 3