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

• ChemBase编号: 461300
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)Cn1cccn1
• InChI: InChI=1S/C25H29N3O4S/c1-18-6-7-23(33-18)19-13-20-15-27(24(29)16-28-9-4-8-26-28)10-12-31-25(20)22(14-19)32-17-21-5-2-3-11-30-21/h4,6-9,13-14,21H,2-3,5,10-12,15-17H2,1H3
• InChIKey: SSEPTQCRFLEHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(1H-pyrazol-1-ylacetyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.690384
• LogD (pH = 7.4): 3.6904948
• Log P: 3.6904962
• 摩尔折射率: 138.1697 cm^3
• 极化性: 50.143436 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.85
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6