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

• ChemBase编号: 547753
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(nc(nc(c1)C1CCN(CC1)C)C)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CN1CCC(CC1)c1cc(nc(n1)C)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H25ClN4O/c1-14-22-18(15-5-7-24(2)8-6-15)12-20(23-14)25-9-10-26-19-4-3-17(21)11-16(19)13-25/h3-4,11-12,15H,5-10,13H2,1-2H3
• InChIKey: QZWVWLBITUYJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[2-methyl-6-(1-methylpiperidin-4-yl)pyrimidin-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: 0
• LogD (pH = 5.5): 0.73491824
• LogD (pH = 7.4): 2.6977434
• Log P: 3.9288344
• 摩尔折射率: 106.3182 cm^3
• 极化性: 40.12867 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 4.35
• LOG S: -4.62
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2