3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 344933
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H35N3O4/c1-20-6-4-5-7-26(20)24-15-25-17-31(28(33)8-10-32-22(3)14-21(2)30-32)11-13-35-29(25)27(16-24)36-19-23-9-12-34-18-23/h4-7,14-16,23H,8-13,17-19H2,1-3H3
• InChIKey: BLZQJXSEZKXCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 3.5014393
• LogD (pH = 7.4): 3.504432
• Log P: 3.50447
• 摩尔折射率: 151.4433 cm^3
• 极化性: 55.011208 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.52
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7