4-[(3,4-dimethoxypyridin-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 530159
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(=O)COc2c1cccc2
• Canonical SMILES: COc1c(nccc1OC)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C16H16N2O4/c1-20-14-7-8-17-11(16(14)21-2)9-18-12-5-3-4-6-13(12)22-10-15(18)19/h3-8H,9-10H2,1-2H3
• InChIKey: UCEFPTIZIALQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6779668
• LogD (pH = 7.4): 0.88806826
• Log P: 0.8916101
• 摩尔折射率: 78.8009 cm^3
• 极化性: 30.752234 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.19
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4