3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 463259
• 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)N1CCOCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4S/c1-21-17-5-4-15(28(25,26)23-8-2-3-9-23)14-16(17)20-18(21)6-7-19(24)22-10-12-27-13-11-22/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: QATOZTPALOQPTK-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]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30436698
• LogD (pH = 7.4): 0.31209746
• Log P: 0.31219697
• 摩尔折射率: 105.3816 cm^3
• 极化性: 42.408566 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4