2-(2-methoxyphenyl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 474191
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H25N3O2/c1-27-21-12-6-5-11-20(21)26-25(27)17-28-15-18-9-3-7-13-22(18)30-24(16-28)19-10-4-8-14-23(19)29-2/h3-14,24H,15-17H2,1-2H3
• InChIKey: FAHIKEAHZHBQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-methoxyphenyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2981138
• LogD (pH = 7.4): 4.4406743
• Log P: 4.519589
• 摩尔折射率: 117.5877 cm^3
• 极化性: 46.99415 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.9
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3