3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 624356
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1c(nn(c1Cl)C)c1noc(c1)C
• InChI: InChI=1S/C20H23ClN4O2/c1-13-10-18(23-27-13)19-17(20(21)24(2)22-19)12-25-8-6-14-4-5-16(26-3)11-15(14)7-9-25/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: BMZDPFVTZSEXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 3-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0172515
• LogD (pH = 7.4): 2.786787
• Log P: 3.5399423
• 摩尔折射率: 118.4343 cm^3
• 极化性: 41.475513 Å^3
• 极化表面积: 56.32 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: 2.93
• LOG S: -3.52
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4