1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 490368
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCN(C)C)CC1CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-24(2)13-12-23-21(27)17-10-11-19-20(14-17)25(15-16-8-9-16)22(28)26(19)18-6-4-3-5-7-18/h10-11,14,16,18H,3-9,12-13,15H2,1-2H3,(H,23,27)
• InChIKey: UAZLCEKDYUYHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(dimethylamino)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.484399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020437915
• LogD (pH = 7.4): 1.7690144
• Log P: 2.908217
• 摩尔折射率: 111.177 cm^3
• 极化性: 42.440395 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.35
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 7