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

• ChemBase编号: 603679
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)C(C)C)C1CCCC1
• InChI: InChI=1S/C22H29NO3S/c1-16(2)22(24)23(18-7-4-5-8-18)14-17-10-11-20(25-3)21(13-17)26-15-19-9-6-12-27-19/h6,9-13,16,18H,4-5,7-8,14-15H2,1-3H3
• InChIKey: DGTYUJICQQKGDX-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}-2-methylpropanamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-methylpropanamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0617723
• LogD (pH = 7.4): 5.061773
• Log P: 5.061773
• 摩尔折射率: 108.9154 cm^3
• 极化性: 42.498787 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.95
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6