4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 435526
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-21-17(15-6-8-20-9-7-15)12-19(22-14)23-10-11-24-18-5-3-2-4-16(18)13-23/h2-5,12,15,20H,6-11,13H2,1H3
• InChIKey: NHBQJPITMVRWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47218764
• LogD (pH = 7.4): 0.45949483
• Log P: 2.9566905
• 摩尔折射率: 96.2187 cm^3
• 极化性: 36.42848 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.26
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2