N-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-[1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 685332
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c1-14(15-7-5-6-11-20-15)21(2)18(23)10-12-22-16-8-3-4-9-17(16)25-13-19(22)24/h3-9,11,14H,10,12-13H2,1-2H3
• InChIKey: FWXFWKJUDQMXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-[1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(3-oxo-2H-1,4-benzoxazin-4-yl)-N-[1-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(1-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1165882
• LogD (pH = 7.4): 1.1309361
• Log P: 1.1311224
• 摩尔折射率: 92.768 cm^3
• 极化性: 36.112328 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5