9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 564998
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H29NO4/c1-18-12-19(8-9-24(18)29-3)16-27-10-11-31-26-22(17-27)13-21(15-25(26)30-4)20-6-5-7-23(14-20)28-2/h5-9,12-15H,10-11,16-17H2,1-4H3
• InChIKey: DGDBANCIZJPUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methoxy-3-methylbenzyl)-7-(3-methoxyphenyl)-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): 3.1149216
• LogD (pH = 7.4): 4.7028713
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.054554 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 5.68
• LOG S: -4.52
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3