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

• ChemBase编号: 413240
• 分子式: C24H26N2O3S
• 平均质量: 422.53984
• 单一同位素质量: 422.1664137
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C24H26N2O3S/c1-28-22-9-8-18(15-23(22)29-17-21-7-4-14-30-21)16-26(20-5-2-3-6-20)24(27)19-10-12-25-13-11-19/h4,7-15,20H,2-3,5-6,16-17H2,1H3
• InChIKey: KRKJDGRGGQFDBM-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}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}pyridine-4-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4519854
• LogD (pH = 7.4): 4.4547176
• Log P: 4.454753
• 摩尔折射率: 118.2276 cm^3
• 极化性: 45.455643 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7