9-methoxy-7-(4-methylphenyl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 507465
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1ncccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1ccc(cc1)C
• InChI: InChI=1S/C23H24N2O2/c1-17-6-8-18(9-7-17)19-13-20-15-25(16-21-5-3-4-10-24-21)11-12-27-23(20)22(14-19)26-2/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: JTUAGIDCYJVVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-(2-pyridinylmethyl)-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): 3.3446958
• LogD (pH = 7.4): 4.146038
• Log P: 4.1766944
• 摩尔折射率: 107.669 cm^3
• 极化性: 43.150974 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: 4.33
• LOG S: -4.22
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3