7-(1-benzothiophen-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 789072
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)OCC)OCC1
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1csc2c1cccc2
• InChI: InChI=1S/C25H27N3O2S/c1-4-29-23-12-18(22-16-31-24-8-6-5-7-21(22)24)11-19-14-28(9-10-30-25(19)23)15-20-13-27(3)26-17(20)2/h5-8,11-13,16H,4,9-10,14-15H2,1-3H3
• InChIKey: SPORHUFVAOBKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-ethoxy-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): 2.9894087
• LogD (pH = 7.4): 4.416332
• Log P: 4.5915365
• 摩尔折射率: 136.8905 cm^3
• 极化性: 50.59972 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.97
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3