3-(3-methyl-1H-pyrazol-1-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 405334
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c12c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H32N4O4/c1-20-7-10-31(29-20)11-8-26(32)30-12-14-34-27-23(18-30)15-22(21-5-4-9-28-17-21)16-25(27)35-19-24-6-2-3-13-33-24/h4-5,7,9-10,15-17,24H,2-3,6,8,11-14,18-19H2,1H3
• InChIKey: TUOWTDACMIDJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.357785
• LogD (pH = 7.4): 2.417371
• Log P: 2.4181979
• 摩尔折射率: 143.3575 cm^3
• 极化性: 52.427948 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7