N-cyclopropyl-1-(2-ethoxyethyl)-N-(2-methylpropyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 450672
• 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(C1CC1)CC(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CC1)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-25-10-9-21-17-8-5-14(11-16(17)20-19(21)24)18(23)22(12-13(2)3)15-6-7-15/h5,8,11,13,15H,4,6-7,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: DEDZOGLLEHBPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5081012
• LogD (pH = 7.4): 2.5080996
• Log P: 2.5081012
• 摩尔折射率: 98.73 cm^3
• 极化性: 36.82564 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: 1.74
• LOG S: -3.58
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8