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

• ChemBase编号: 463331
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CCCC1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CCCC1)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-21(15-7-5-6-8-15)18(23)14-9-10-17-16(13-14)20-19(24)22(17)11-12-25-4-2/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: YNFREQMJXLWLFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5097432
• LogD (pH = 7.4): 2.5097415
• Log P: 2.5097435
• 摩尔折射率: 98.9364 cm^3
• 极化性: 36.825645 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7