3-[(4-hydroxyazepan-1-yl)sulfonyl]-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 566256
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(O)CCC1)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: OC1CCCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H28N2O5S/c22-17-4-2-9-21(10-6-17)27(24,25)18-5-1-3-16(13-18)19(23)20-14-15-7-11-26-12-8-15/h1,3,5,13,15,17,22H,2,4,6-12,14H2,(H,20,23)
• InChIKey: FRCZSRGOUATQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxyazepan-1-yl)sulfonyl]-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxyazepan-1-ylsulfonyl)-N-(oxan-4-ylmethyl)benzamide
• 别名: 3-[(4-hydroxyazepan-1-yl)sulfonyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.982017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35815397
• LogD (pH = 7.4): 0.3581541
• Log P: 0.35815418
• 摩尔折射率: 103.6468 cm^3
• 极化性: 40.448265 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.73
• LOG S: -2.71
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4