9-methoxy-7-(6-methoxypyridin-2-yl)-4-(naphthalen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 388749
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)cccc2)c1cccc(n1)OC
• InChI: InChI=1S/C27H26N2O3/c1-30-25-16-22(24-8-5-9-26(28-24)31-2)15-23-18-29(12-13-32-27(23)25)17-19-10-11-20-6-3-4-7-21(20)14-19/h3-11,14-16H,12-13,17-18H2,1-2H3
• InChIKey: FCEQBAFUTCXCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(naphthalen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-(2-naphthylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.277034
• LogD (pH = 7.4): 4.962043
• Log P: 5.3939147
• 摩尔折射率: 126.0049 cm^3
• 极化性: 51.456932 Å^3
• 极化表面积: 43.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 5.7
• LOG S: -5.25
• 极化表面积: 43.82 Å^2