N'-cyclopentyl-N,N-dimethyl-N'-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)butanediamide

• ChemBase编号: 521066
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)CCC(=O)N(C)C
• InChI: InChI=1S/C24H32N2O3S/c1-25(2)23(27)12-13-24(28)26(20-8-3-4-9-20)18-19-7-5-10-21(17-19)29-15-14-22-11-6-16-30-22/h5-7,10-11,16-17,20H,3-4,8-9,12-15,18H2,1-2H3
• InChIKey: SRJRDZQNQGHHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N,N-dimethyl-N'-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N,N-dimethyl-N'-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)succinamide
• 别名: N-cyclopentyl-N',N'-dimethyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}succinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7298553
• LogD (pH = 7.4): 3.7298555
• Log P: 3.7298555
• 摩尔折射率: 120.6251 cm^3
• 极化性: 46.637604 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10