2-[4-(1-cyano-1-methylethyl)phenyl]-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 404547
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(c(sc1)CCN(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(C#N)(C)C)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O2S/c1-13-16(25-12-21-13)9-10-22(4)17(18(23)24)14-5-7-15(8-6-14)19(2,3)11-20/h5-8,12,17H,9-10H2,1-4H3,(H,23,24)
• InChIKey: BBCDSKCWDPHJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl]({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl]{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.8926189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60400295
• LogD (pH = 7.4): 0.60250515
• Log P: 0.60444105
• 摩尔折射率: 98.855 cm^3
• 极化性: 37.827625 Å^3
• 极化表面积: 77.22 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.31
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 7