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

• ChemBase编号: 833198
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O/c1-17-8-7-12-20(23-17)15-24-14-19-11-5-6-13-21(19)25-22(16-24)18-9-3-2-4-10-18/h2-13,22H,14-16H2,1H3
• InChIKey: CQPGQYPKBSFQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4700127
• LogD (pH = 7.4): 3.9079034
• Log P: 4.0893292
• 摩尔折射率: 99.9027 cm^3
• 极化性: 39.265938 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.24
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3