9-methoxy-4-[4-(4-methoxyphenyl)butan-2-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 346713
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c12c(c(cc(c2)c2cnccc2)OC)OCCN(C1)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(CCc1ccc(cc1)OC)C)c1cccnc1
• InChI: InChI=1S/C26H30N2O3/c1-19(6-7-20-8-10-24(29-2)11-9-20)28-13-14-31-26-23(18-28)15-22(16-25(26)30-3)21-5-4-12-27-17-21/h4-5,8-12,15-17,19H,6-7,13-14,18H2,1-3H3
• InChIKey: ZNRHHWYQCVGWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[4-(4-methoxyphenyl)butan-2-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[4-(4-methoxyphenyl)butan-2-yl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[3-(4-methoxyphenyl)-1-methylpropyl]-7-(3-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): 1.6960458
• LogD (pH = 7.4): 3.4927406
• Log P: 4.5739346
• 摩尔折射率: 123.388 cm^3
• 极化性: 49.335297 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.02
• LOG S: -4.2
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5