4-methoxy-N-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 793551
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2noc(c2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N3O5S/c1-13-10-17(20-26-13)18(22)21-9-3-4-14(12-21)11-19-27(23,24)16-7-5-15(25-2)6-8-16/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3
• InChIKey: SYXMKQCFAIRKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2052665
• LogD (pH = 7.4): 1.2049301
• Log P: 1.2052708
• 摩尔折射率: 100.9075 cm^3
• 极化性: 38.72938 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.88
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4