2-[ethyl(pyridin-4-ylmethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 818496
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(c1ccc(cc1)OC(C)C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O3/c1-4-21(13-15-9-11-20-12-10-15)18(19(22)23)16-5-7-17(8-6-16)24-14(2)3/h5-12,14,18H,4,13H2,1-3H3,(H,22,23)
• InChIKey: KUYJUBVPUHRZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(pyridin-4-ylmethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: [ethyl(pyridin-4-ylmethyl)amino](4-isopropoxyphenyl)acetic acid
• 别名: [ethyl(pyridin-4-ylmethyl)amino](4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2429074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3380688
• LogD (pH = 7.4): 0.34494647
• Log P: 0.3508368
• 摩尔折射率: 93.2655 cm^3
• 极化性: 36.45858 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: 3.12
• LOG S: -5.03
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8