methyl 1-(cyclopropylmethyl)-2-oxo-3-[2-(oxolan-3-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 864848
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(=O)n(c2c(n1CCC1COCC1)cc(C(=O)OC)cc2)CC1CC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CCC1CCOC1)c(=O)n2CC1CC1
• InChI: InChI=1S/C19H24N2O4/c1-24-18(22)15-4-5-16-17(10-15)20(8-6-14-7-9-25-12-14)19(23)21(16)11-13-2-3-13/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3
• InChIKey: ZNQGRKIEECDNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[2-(oxolan-3-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[2-(oxolan-3-yl)ethyl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-2-oxo-3-[2-(tetrahydrofuran-3-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4412491
• LogD (pH = 7.4): 2.4412491
• Log P: 2.4412491
• 摩尔折射率: 93.4874 cm^3
• 极化性: 35.85735 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.99
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 7