N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

• ChemBase编号: 359903
• 分子式: C25H30N2O5S2
• 平均质量: 502.6461
• 单一同位素质量: 502.15961407
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(S(=O)(=O)c1ccc(s1)c1nocc1)C1CC1
• InChI: InChI=1S/C25H30N2O5S2/c1-30-22-11-8-18(16-23(22)32-20-6-4-2-3-5-7-20)17-27(19-9-10-19)34(28,29)25-13-12-24(33-25)21-14-15-31-26-21/h8,11-16,19-20H,2-7,9-10,17H2,1H3
• InChIKey: HABGYYYUALBLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-5-(3-isoxazolyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.485928
• LogD (pH = 7.4): 5.485928
• Log P: 5.485928
• 摩尔折射率: 130.6307 cm^3
• 极化性: 52.84465 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.74
• LOG S: -4.67
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7