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

• ChemBase编号: 823935
• 分子式: C24H33NO3S
• 平均质量: 415.58872
• 单一同位素质量: 415.21811492
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C(CC)CC
• Canonical SMILES: CCC(C(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC)CC
• InChI: InChI=1S/C24H33NO3S/c1-4-19(5-2)24(26)25(20-9-6-7-10-20)16-18-12-13-22(27-3)23(15-18)28-17-21-11-8-14-29-21/h8,11-15,19-20H,4-7,9-10,16-17H2,1-3H3
• InChIKey: PZPCSNQKNARHEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.950908
• LogD (pH = 7.4): 5.95091
• Log P: 5.95091
• 摩尔折射率: 118.1174 cm^3
• 极化性: 46.18082 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.5
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7