N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 556488
• 分子式: C25H33NO5S
• 平均质量: 459.59822
• 单一同位素质量: 459.20794416
• SMILES: C(=O)(c1sc(cc1)C)N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1
• Canonical SMILES: COc1cc(CN(C(=O)c2ccc(s2)C)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C25H33NO5S/c1-17-10-11-23(32-17)25(27)26(19-7-4-5-8-19)15-18-13-21(28-2)24(22(14-18)29-3)31-16-20-9-6-12-30-20/h10-11,13-14,19-20H,4-9,12,15-16H2,1-3H3
• InChIKey: FLMBJSQCUKVUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8547306
• LogD (pH = 7.4): 4.8547306
• Log P: 4.8547306
• 摩尔折射率: 125.5461 cm^3
• 极化性: 48.414246 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.89
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7