3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-N-[(2-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 475886
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(N1CC(OCCC1)C)c1cc(C(=O)NCc2cc(ncc2)C)ccc1
• Canonical SMILES: CC1OCCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C20H25N3O4S/c1-15-11-17(7-8-21-15)13-22-20(24)18-5-3-6-19(12-18)28(25,26)23-9-4-10-27-16(2)14-23/h3,5-8,11-12,16H,4,9-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: MIFTYGRZYZSDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-N-[(2-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(2-methyl-1,4-oxazepan-4-ylsulfonyl)-N-[(2-methylpyridin-4-yl)methyl]benzamide
• 别名: 3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-N-[(2-methylpyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.950526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59584385
• LogD (pH = 7.4): 0.98844653
• Log P: 0.99715024
• 摩尔折射率: 107.3903 cm^3
• 极化性: 41.774498 Å^3
• 极化表面积: 88.6 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: 1.99
• LOG S: -2.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4