9-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 541326
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C28H28N2O4/c1-31-25-12-11-19(22-7-4-5-8-23(22)25)17-30-13-14-34-28-21(18-30)15-20(16-26(28)32-2)24-9-6-10-27(29-24)33-3/h4-12,15-16H,13-14,17-18H2,1-3H3
• InChIKey: ZTPPVGMJANTTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(4-methoxy-1-naphthyl)methyl]-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.997367
• LogD (pH = 7.4): 4.718872
• Log P: 5.2362432
• 摩尔折射率: 132.4681 cm^3
• 极化性: 53.937466 Å^3
• 极化表面积: 53.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 5.62
• LOG S: -4.95
• 极化表面积: 53.05 Å^2