N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide

• ChemBase编号: 604750
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(c(c(CNC(C(=O)NC2CCCC2)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H22F2N2O2/c1-10(16(21)20-12-5-3-4-6-12)19-9-11-7-8-13(22-2)15(18)14(11)17/h7-8,10,12,19H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: WVHPWPZYEDBVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(2,3-difluoro-4-methoxyphenyl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-[(2,3-difluoro-4-methoxybenzyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.72896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.657049
• LogD (pH = 7.4): 2.2099934
• Log P: 2.4775102
• 摩尔折射率: 79.9126 cm^3
• 极化性: 30.810858 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6