6-methyl-4-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 838969
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1CCC(CC1)c1ccncc1)C(=O)CO2
• InChI: InChI=1S/C21H23N3O3/c1-15-2-3-19-18(12-15)24(21(26)14-27-19)13-20(25)23-10-6-17(7-11-23)16-4-8-22-9-5-16/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3
• InChIKey: AZUYVGGXZDNCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-2H-1,4-benzoxazin-3-one
• 别名: 6-methyl-4-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.2779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1888696
• LogD (pH = 7.4): 1.3022951
• Log P: 1.304011
• 摩尔折射率: 101.3111 cm^3
• 极化性: 38.989544 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3