2-(2-methoxy-5-methylphenyl)-2-[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]acetic acid

• ChemBase编号: 389939
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(N(Cc2cnccc2)CC=C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: C=CCN(C(c1cc(C)ccc1OC)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-4-10-21(13-15-6-5-9-20-12-15)18(19(22)23)16-11-14(2)7-8-17(16)24-3/h4-9,11-12,18H,1,10,13H2,2-3H3,(H,22,23)
• InChIKey: TZWHEQCTWRMTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]acetic acid
• 别名: [allyl(pyridin-3-ylmethyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7770348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0675097
• LogD (pH = 7.4): 0.035996806
• Log P: 1.1268305
• 摩尔折射率: 93.5534 cm^3
• 极化性: 36.14053 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.93
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8