4-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 789582
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCN2C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-4-3-7-21-19(15)23-8-10-24(11-9-23)20(25)16-5-6-17-18(14-16)26-13-12-22(17)2/h3-7,14H,8-13H2,1-2H3
• InChIKey: PQJZFYJGLMZZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-7-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5193805
• LogD (pH = 7.4): 2.563465
• Log P: 2.6785321
• 摩尔折射率: 103.599 cm^3
• 极化性: 38.012177 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2