N'-cyclopentyl-N'-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-N,N-dimethylbutanediamide

• ChemBase编号: 399544
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CCC(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C24H32N2O4S/c1-25(2)23(27)12-13-24(28)26(19-7-4-5-8-19)16-18-10-11-21(29-3)22(15-18)30-17-20-9-6-14-31-20/h6,9-11,14-15,19H,4-5,7-8,12-13,16-17H2,1-3H3
• InChIKey: QSENSAXGLUEHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N'-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-cyclopentyl-N'-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-N,N-dimethylsuccinamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2835228
• LogD (pH = 7.4): 3.283523
• Log P: 3.283523
• 摩尔折射率: 122.2229 cm^3
• 极化性: 47.406193 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9