N-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}sulfonyl)phenyl]acetamide

• ChemBase编号: 823096
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1CC(CN(C)C)COCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CN(CC1COCCN(C1)S(=O)(=O)c1cccc(c1)NC(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-13(20)17-15-5-4-6-16(9-15)24(21,22)19-7-8-23-12-14(11-19)10-18(2)3/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,17,20)
• InChIKey: ZXVZSVJVYKSAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}sulfonyl)phenyl]acetamide
• IUPAC传统名: N-(3-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-ylsulfonyl}phenyl)acetamide
• 别名: N-[3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}sulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.782661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1772625
• LogD (pH = 7.4): -1.6977528
• Log P: 0.118269
• 摩尔折射率: 94.5233 cm^3
• 极化性: 36.74071 Å^3
• 极化表面积: 78.95 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: -0.02
• LOG S: -3.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4