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

• ChemBase编号: 832663
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-21(13-29(2)28-18)15-30-8-10-32-27-20(14-30)11-19(12-25(27)33-22-7-9-31-16-22)24-17-34-26-6-4-3-5-23(24)26/h3-6,11-13,17,22H,7-10,14-16H2,1-2H3
• InChIKey: WEUQOUGUKMARNA-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-(oxolan-3-yloxy)-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-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(tetrahydro-3-furanyloxy)-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): 2.5374622
• LogD (pH = 7.4): 3.9619994
• Log P: 4.135955
• 摩尔折射率: 145.752 cm^3
• 极化性: 54.220234 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.33
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5