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

• ChemBase编号: 578332
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCC)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCC)C
• InChI: InChI=1S/C16H23N3O3/c1-4-8-18(3)15(20)12-6-7-14-13(11-12)17-16(21)19(14)9-10-22-5-2/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,21)
• InChIKey: OEWYLNUMMAMTEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6775638
• LogD (pH = 7.4): 1.6775621
• Log P: 1.677564
• 摩尔折射率: 87.0472 cm^3
• 极化性: 32.0381 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: 1.03
• LOG S: -2.25
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7