3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 836344
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1cc(ccc1O)F)C
• Canonical SMILES: O=C(Nc1cc(F)ccc1O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H22FN3O4/c1-23(2)20(27)12-4-7-18-16(8-12)24(3)14(11-28-18)10-19(26)22-15-9-13(21)5-6-17(15)25/h4-9,14,25H,10-11H2,1-3H3,(H,22,26)
• InChIKey: HSBJDWVBLASPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.513179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0978675
• LogD (pH = 7.4): 2.0662653
• Log P: 2.0982876
• 摩尔折射率: 104.7814 cm^3
• 极化性: 38.27564 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.73
• LOG S: -3.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4