2-(4-cyclopentylphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 711015
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(C(c1ccc(cc1)C1CCCC1)N(CCOC)C)O
• Canonical SMILES: COCCN(C(c1ccc(cc1)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C17H25NO3/c1-18(11-12-21-2)16(17(19)20)15-9-7-14(8-10-15)13-5-3-4-6-13/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20)
• InChIKey: WOOAOIWPGRQHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: (4-cyclopentylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
• 别名: (4-cyclopentylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7379395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.501004
• LogD (pH = 7.4): 0.49532193
• Log P: 0.50091946
• 摩尔折射率: 83.0647 cm^3
• 极化性: 32.500134 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7