2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 789317
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(CC(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)CN(C(c1ccc(c(c1)C)F)C(=O)O)C
• InChI: InChI=1S/C16H23FN2O3/c1-4-5-8-18-14(20)10-19(3)15(16(21)22)12-6-7-13(17)11(2)9-12/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: SLCLVPWHHSRKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(butylcarbamoyl)methyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {[(butylcarbamoyl)methyl](methyl)amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: [[2-(butylamino)-2-oxoethyl](methyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0799325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54066384
• LogD (pH = 7.4): -0.6096989
• Log P: 0.6215899
• 摩尔折射率: 82.3653 cm^3
• 极化性: 31.611443 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8