7-(5-chloropyridin-2-yl)-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 411107
• 分子式: C25H27ClN2O4
• 平均质量: 454.94588
• 单一同位素质量: 454.16593503
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)OC)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1OC)C)OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C25H27ClN2O4/c1-16-22(29-2)8-5-17(24(16)31-4)14-28-9-10-32-25-19(15-28)11-18(12-23(25)30-3)21-7-6-20(26)13-27-21/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: BWZOPRIWKIJSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-4-(2,4-dimethoxy-3-methylbenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4208376
• LogD (pH = 7.4): 4.665919
• Log P: 4.769775
• 摩尔折射率: 125.5504 cm^3
• 极化性: 50.000298 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.41
• LOG S: -4.33
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3