2-{[(butylcarbamoyl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 614032
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C18H28N2O4/c1-5-6-11-19-16(21)12-20(4)17(18(22)23)14-7-9-15(10-8-14)24-13(2)3/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,19,21)(H,22,23)
• InChIKey: FTLMFRYUFZQVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(butylcarbamoyl)methyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: {[(butylcarbamoyl)methyl](methyl)amino}(4-isopropoxyphenyl)acetic acid
• 别名: [[2-(butylamino)-2-oxoethyl](methyl)amino](4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0715492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43486983
• LogD (pH = 7.4): -0.65910846
• Log P: 0.50445414
• 摩尔折射率: 92.7383 cm^3
• 极化性: 36.35216 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.1
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10