2-{4-[(4-methylnaphthalen-1-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

• ChemBase编号: 678768
• 分子式: C22H19NO4
• 平均质量: 361.39056
• 单一同位素质量: 361.13140809
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)O)Cc1c2c(c(cc1)C)cccc2
• Canonical SMILES: OC(=O)CC1Oc2ccccc2N(C1=O)Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C22H19NO4/c1-14-10-11-15(17-7-3-2-6-16(14)17)13-23-18-8-4-5-9-19(18)27-20(22(23)26)12-21(24)25/h2-11,20H,12-13H2,1H3,(H,24,25)
• InChIKey: XXDUKVHXHLTYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methylnaphthalen-1-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid
• IUPAC传统名: {4-[(4-methylnaphthalen-1-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetic acid
• 别名: {4-[(4-methyl-1-naphthyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.061542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3225105
• LogD (pH = 7.4): 0.6502893
• Log P: 3.7730036
• 摩尔折射率: 100.5743 cm^3
• 极化性: 40.04622 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.39
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4