7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 387470
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c1)OC)OCCN(C2)Cc1cnccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccnc1)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H26N2O4/c1-27-20-7-4-8-21(28-2)23(20)18-12-19-16-26(15-17-6-5-9-25-14-17)10-11-30-24(19)22(13-18)29-3/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: PJWKUDZFEDSTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(3-pyridinylmethyl)-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): 1.9021862
• LogD (pH = 7.4): 3.159109
• Log P: 3.2664585
• 摩尔折射率: 116.0764 cm^3
• 极化性: 46.372917 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: 2.72
• LOG S: -3.18
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3