1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 855559
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CC1OCCCC1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC1CCCCO1
• InChI: InChI=1S/C21H29N3O4/c1-2-22-10-5-6-16(22)13-23-18-9-8-15(20(25)26)12-19(18)24(21(23)27)14-17-7-3-4-11-28-17/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: YOIJEDREJXBJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(tetrahydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.788778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13175966
• LogD (pH = 7.4): -0.1617553
• Log P: -0.12809148
• 摩尔折射率: 106.3174 cm^3
• 极化性: 40.809692 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.17
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 6