N-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 480837
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ccc(Cl)cc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-2-26-10-9-23-17-8-5-14(11-16(17)22-19(23)25)18(24)21-12-13-3-6-15(20)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: STDYJRBODFVCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(4-chlorobenzyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.737501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9030752
• LogD (pH = 7.4): 2.9030735
• Log P: 2.9030755
• 摩尔折射率: 102.2953 cm^3
• 极化性: 37.98081 Å^3
• 极化表面积: 70.67 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: 3.07
• LOG S: -4.33
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7