N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 613643
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CC(OCCC)CCC1)C)CC
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cc2n(CC)c(=O)n(c2cc1C)CC
• InChI: InChI=1S/C21H32N4O3/c1-5-11-28-16-9-8-10-23(14-16)20(26)22-17-13-19-18(12-15(17)4)24(6-2)21(27)25(19)7-3/h12-13,16H,5-11,14H2,1-4H3,(H,22,26)
• InChIKey: WCQKUGWSVFBXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-propoxypiperidine-1-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-3-propoxypiperidine-1-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1118817
• LogD (pH = 7.4): 3.1118813
• Log P: 3.1118817
• 摩尔折射率: 111.6254 cm^3
• 极化性: 41.771378 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.71
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 6