3-[1-(3,5-dichloro-4-methylphenyl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid

• ChemBase编号: 545846
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1cccnc1
• InChI: InChI=1S/C17H16Cl2N2O3/c1-11-14(18)7-13(8-15(11)19)17(24)21(6-4-16(22)23)10-12-3-2-5-20-9-12/h2-3,5,7-9H,4,6,10H2,1H3,(H,22,23)
• InChIKey: JNCIPRLQNJHJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dichloro-4-methylphenyl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• IUPAC传统名: 3-[1-(3,5-dichloro-4-methylphenyl)-N-(pyridin-3-ylmethyl)formamido]propanoic acid
• 别名: N-(3,5-dichloro-4-methylbenzoyl)-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.694522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6053889
• LogD (pH = 7.4): 0.037507225
• Log P: 2.2641878
• 摩尔折射率: 92.8203 cm^3
• 极化性: 35.327442 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.79
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6