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

• ChemBase编号: 723730
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C1(Oc2c(CN(C1)Cc1nc(ccc1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2cccc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H24N2O2/c1-17-8-7-10-19(24-17)15-25-14-18-9-3-5-12-21(18)27-23(16-25)20-11-4-6-13-22(20)26-2/h3-13,23H,14-16H2,1-2H3
• InChIKey: MLXJSPDFMKDBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6130953
• LogD (pH = 7.4): 3.8342714
• Log P: 3.931658
• 摩尔折射率: 106.3659 cm^3
• 极化性: 41.754448 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.08
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3