6-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 697218
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1CCN(CC1)c1ncccc1C)C(=O)CO2
• InChI: InChI=1S/C21H24N4O3/c1-15-5-6-18-17(12-15)25(20(27)14-28-18)13-19(26)23-8-10-24(11-9-23)21-16(2)4-3-7-22-21/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: SZAXVAPGNLMKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• 别名: 6-methyl-4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.252592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7197899
• LogD (pH = 7.4): 1.7638726
• Log P: 1.8789405
• 摩尔折射率: 106.4288 cm^3
• 极化性: 40.064693 Å^3
• 极化表面积: 65.98 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: 2.22
• LOG S: -3.87
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3