3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 467984
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)N2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C18H23N3O5S/c1-20(12-16-7-9-26-19-16)27(23,24)17-5-3-4-15(10-17)18(22)21-8-6-14(11-21)13-25-2/h3-5,7,9-10,14H,6,8,11-13H2,1-2H3
• InChIKey: ILJUSWZTXNKCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• 别名: N-(isoxazol-3-ylmethyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5138862
• LogD (pH = 7.4): 0.51388645
• Log P: 0.51388645
• 摩尔折射率: 101.0072 cm^3
• 极化性: 38.80425 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -3.01
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6