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

• ChemBase编号: 795262
• 分子式: C19H23N5O4S
• 平均质量: 417.48202
• 单一同位素质量: 417.14707524
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NCc1nocc1)N1CCCC1
• Canonical SMILES: O=C(NCc1nocc1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H23N5O4S/c1-23-17-5-4-15(29(26,27)24-9-2-3-10-24)12-16(17)21-18(23)6-7-19(25)20-13-14-8-11-28-22-14/h4-5,8,11-12H,2-3,6-7,9-10,13H2,1H3,(H,20,25)
• InChIKey: MRJBHLUDZFCNOQ-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-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: N-(isoxazol-3-ylmethyl)-3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.262622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46968162
• LogD (pH = 7.4): 0.4774122
• Log P: 0.47751176
• 摩尔折射率: 106.9428 cm^3
• 极化性: 42.514996 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.22
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 6