2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 663126
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(N(CC(=O)NCCCC)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: CCCCNC(=O)CN(C(c1cc(C)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C17H26N2O4/c1-5-6-9-18-15(20)11-19(3)16(17(21)22)13-10-12(2)7-8-14(13)23-4/h7-8,10,16H,5-6,9,11H2,1-4H3,(H,18,20)(H,21,22)
• InChIKey: MJCDTIQSIVRONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {[(butylcarbamoyl)methyl](methyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [[2-(butylamino)-2-oxoethyl](methyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0228684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42921475
• LogD (pH = 7.4): -0.9527633
• Log P: 0.66550076
• 摩尔折射率: 88.6121 cm^3
• 极化性: 34.438988 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.71
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9