1-(cyclopropylmethyl)-2-oxo-3-(oxolan-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 403227
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)O)CC1OCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CC1CCCO1)c(=O)n2CC1CC1
• InChI: InChI=1S/C17H20N2O4/c20-16(21)12-5-6-14-15(8-12)19(10-13-2-1-7-23-13)17(22)18(14)9-11-3-4-11/h5-6,8,11,13H,1-4,7,9-10H2,(H,20,21)
• InChIKey: WSZBKYOKUZOIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-oxo-3-(oxolan-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-2-oxo-3-(oxolan-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-2-oxo-3-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.976779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5603691
• LogD (pH = 7.4): -1.0800798
• Log P: 2.0921574
• 摩尔折射率: 83.6795 cm^3
• 极化性: 31.945421 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.89
• 极化表面积: 73.46 Å^2
• 可自由旋转的化学键: 5