1-(2-ethoxyethyl)-N-[(1-ethylcyclobutyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 769836
• 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)NCC1(CCC1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(CC)CCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-19(8-5-9-19)13-20-17(23)14-6-7-16-15(12-14)21-18(24)22(16)10-11-25-4-2/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: JSLREOFTZJYSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6222727
• LogD (pH = 7.4): 2.622271
• Log P: 2.622273
• 摩尔折射率: 98.42 cm^3
• 极化性: 36.82589 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.92
• LOG S: -4.44
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 8