N-[1-(cyclopropylmethyl)azepan-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

• ChemBase编号: 635666
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)NC1CN(CC2CC2)CCCC1
• Canonical SMILES: O=S(=O)(c1ccc(s1)c1nocc1)NC1CCCCN(C1)CC1CC1
• InChI: InChI=1S/C17H23N3O3S2/c21-25(22,17-7-6-16(24-17)15-8-10-23-18-15)19-14-3-1-2-9-20(12-14)11-13-4-5-13/h6-8,10,13-14,19H,1-5,9,11-12H2
• InChIKey: DIXPDFTVGSWEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)azepan-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-[1-(cyclopropylmethyl)azepan-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• 别名: N-[1-(cyclopropylmethyl)azepan-3-yl]-5-isoxazol-3-ylthiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.656168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58057564
• LogD (pH = 7.4): 2.2866683
• Log P: 2.5556984
• 摩尔折射率: 97.1419 cm^3
• 极化性: 39.747044 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.78
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5