N-cyclopentyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 729341
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CCCC1)CCC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CCCC1)CCC
• InChI: InChI=1S/C20H29N3O3/c1-3-11-22(16-7-5-6-8-16)19(24)15-9-10-18-17(14-15)21-20(25)23(18)12-13-26-4-2/h9-10,14,16H,3-8,11-13H2,1-2H3,(H,21,25)
• InChIKey: IJRDEISHICSJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopentyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0322657
• LogD (pH = 7.4): 3.032264
• Log P: 3.032266
• 摩尔折射率: 103.4604 cm^3
• 极化性: 38.662994 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8