5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase编号: 403913
• 分子式: C22H28ClNO6S2
• 平均质量: 502.04382
• 单一同位素质量: 501.1046573
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(CC1OCCC1)Cc1cc(OCC2(COC2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(S(=O)(=O)c1ccc(s1)Cl)CC1CCCO1
• InChI: InChI=1S/C22H28ClNO6S2/c1-22(13-28-14-22)15-30-19-10-16(5-6-18(19)27-2)11-24(12-17-4-3-9-29-17)32(25,26)21-8-7-20(23)31-21/h5-8,10,17H,3-4,9,11-15H2,1-2H3
• InChIKey: YWMSXHYKQXCMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• 别名: 5-chloro-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7932923
• LogD (pH = 7.4): 3.7932923
• Log P: 3.7932923
• 摩尔折射率: 122.215 cm^3
• 极化性: 49.311016 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.5
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 8