3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-N-(oxolan-3-yl)propanamide

• ChemBase编号: 857755
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NC1CCOC1)N1CCCC1
• Canonical SMILES: O=C(NC1COCC1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4S/c1-22-17-5-4-15(28(25,26)23-9-2-3-10-23)12-16(17)21-18(22)6-7-19(24)20-14-8-11-27-13-14/h4-5,12,14H,2-3,6-11,13H2,1H3,(H,20,24)
• InChIKey: FPMWOVCMGYUMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-N-(oxolan-3-yl)propanamide
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-N-(oxolan-3-yl)propanamide
• 别名: 3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]-N-(tetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.768772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20041767
• LogD (pH = 7.4): 0.20814818
• Log P: 0.20824772
• 摩尔折射率: 105.0205 cm^3
• 极化性: 42.408566 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -3.23
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5