1-[2-(naphthalen-2-yloxy)propanamido]cyclopentane-1-carboxylic acid

• ChemBase编号: 402350
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C(=O)(NC1(C(=O)O)CCCC1)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C19H21NO4/c1-13(17(21)20-19(18(22)23)10-4-5-11-19)24-16-9-8-14-6-2-3-7-15(14)12-16/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: MIHZWVHYDVUKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-2-yloxy)propanamido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[2-(naphthalen-2-yloxy)propanamido]cyclopentane-1-carboxylic acid
• 别名: 1-{[2-(2-naphthyloxy)propanoyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8235815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6499416
• LogD (pH = 7.4): 0.077969804
• Log P: 3.3293645
• 摩尔折射率: 88.8064 cm^3
• 极化性: 36.065277 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.42
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5