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

• ChemBase编号: 382483
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ncnn1CC)c1cccc(n1)OC
• InChI: InChI=1S/C21H25N5O3/c1-4-26-19(22-14-23-26)13-25-8-9-29-21-16(12-25)10-15(11-18(21)27-2)17-6-5-7-20(24-17)28-3/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
• InChIKey: KCKVGEBIEDYXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3414166
• LogD (pH = 7.4): 2.5718603
• Log P: 2.5757525
• 摩尔折射率: 121.7078 cm^3
• 极化性: 43.372967 Å^3
• 极化表面积: 74.53 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: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.94
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 6