1-cyclohexyl-3-(cyclopropylmethyl)-N-(3-hydroxypropyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 675984
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCCO)CC1CC1
• Canonical SMILES: OCCCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c25-12-4-11-22-20(26)16-9-10-18-19(13-16)23(14-15-7-8-15)21(27)24(18)17-5-2-1-3-6-17/h9-10,13,15,17,25H,1-8,11-12,14H2,(H,22,26)
• InChIKey: CFJIKSMUNJWEMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.25943
• LogD (pH = 7.4): 2.25943
• Log P: 2.25943
• 摩尔折射率: 104.3156 cm^3
• 极化性: 39.70593 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.75
• LOG S: -5.11
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7