N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)butanediamide

• ChemBase编号: 496655
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N(Cc1c(F)cccc1)(C(=O)CCC(=O)NC1CCCC1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCC(=O)NC1CCCC1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H29FN2O3/c1-15(14-26-2)23(13-16-7-3-6-10-18(16)21)20(25)12-11-19(24)22-17-8-4-5-9-17/h3,6-7,10,15,17H,4-5,8-9,11-14H2,1-2H3,(H,22,24)
• InChIKey: RTYNRDHUHXHDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)succinamide
• 别名: N'-cyclopentyl-N-(2-fluorobenzyl)-N-(2-methoxy-1-methylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.074456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2501364
• LogD (pH = 7.4): 2.2501364
• Log P: 2.2501364
• 摩尔折射率: 98.576 cm^3
• 极化性: 38.17007 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9