2-[methyl(prop-2-yn-1-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 707432
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CC#C)C)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(C(=O)O)N(CC#C)C)C
• InChI: InChI=1S/C15H19NO3/c1-5-10-16(4)14(15(17)18)12-6-8-13(9-7-12)19-11(2)3/h1,6-9,11,14H,10H2,2-4H3,(H,17,18)
• InChIKey: VJVJNTOCIRMXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(prop-2-yn-1-yl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid
• 别名: (4-isopropoxyphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9221761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04992861
• LogD (pH = 7.4): -0.55005205
• Log P: -0.04143703
• 摩尔折射率: 73.6414 cm^3
• 极化性: 28.511663 Å^3
• 极化表面积: 49.77 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: 0.28
• LOG S: -3.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7