3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 484138
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)N(Cc2c(cncc2)C)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H21N3O4S/c1-13-9-19-7-6-15(13)10-20(2)18(23)14-4-3-5-17(8-14)26(24,25)21-11-16(22)12-21/h3-9,16,22H,10-12H2,1-2H3
• InChIKey: ZGTPSFQEHAUJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.692157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2673891
• LogD (pH = 7.4): 0.5376269
• Log P: 0.54298335
• 摩尔折射率: 98.3715 cm^3
• 极化性: 38.035847 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -0.25
• LOG S: -1.73
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4