N-cyclopentyl-2-methyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase编号: 376894
• 分子式: C22H29NO2S
• 平均质量: 371.53616
• 单一同位素质量: 371.19190017
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)C(C)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C(C)C
• InChI: InChI=1S/C22H29NO2S/c1-17(2)22(24)23(19-8-3-4-9-19)16-18-7-5-10-20(15-18)25-13-12-21-11-6-14-26-21/h5-7,10-11,14-15,17,19H,3-4,8-9,12-13,16H2,1-2H3
• InChIKey: BILXNWNOTQIFLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.508105
• LogD (pH = 7.4): 5.5081053
• Log P: 5.5081053
• 摩尔折射率: 107.3176 cm^3
• 极化性: 41.74196 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.57
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7