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

• ChemBase编号: 326784
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)CC)c1cccc(n1)OC
• InChI: InChI=1S/C25H28N2O3/c1-4-18-8-10-19(11-9-18)16-27-12-13-30-25-21(17-27)14-20(15-23(25)28-2)22-6-5-7-24(26-22)29-3/h5-11,14-15H,4,12-13,16-17H2,1-3H3
• InChIKey: SHWGGOGJODIUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4316328
• LogD (pH = 7.4): 5.0425024
• Log P: 5.3624277
• 摩尔折射率: 119.1969 cm^3
• 极化性: 47.49267 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.55
• LOG S: -4.94
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3