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

• ChemBase编号: 438501
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C1CCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)C1CCC1)C1CCCC1
• InChI: InChI=1S/C23H29NO3S/c1-26-21-12-11-17(14-22(21)27-16-20-10-5-13-28-20)15-24(19-8-2-3-9-19)23(25)18-6-4-7-18/h5,10-14,18-19H,2-4,6-9,15-16H2,1H3
• InChIKey: BYPATAYESMTWLA-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}cyclobutanecarboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}cyclobutanecarboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0426145
• LogD (pH = 7.4): 5.0426154
• Log P: 5.0426154
• 摩尔折射率: 111.7142 cm^3
• 极化性: 43.612583 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: 4.42
• LOG S: -4.95
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7