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

• ChemBase编号: 415323
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCC3OCCCC3)OCC2)nccc1C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)Cn1nccc1C
• InChI: InChI=1S/C26H31N3O4S/c1-18-8-9-27-29(18)16-25(30)28-10-12-32-26-21(15-28)13-20(24-7-6-19(2)34-24)14-23(26)33-17-22-5-3-4-11-31-22/h6-9,13-14,22H,3-5,10-12,15-17H2,1-2H3
• InChIKey: SRYQOYYXQDTTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-7-(5-methyl-2-thienyl)-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): 3.8897347
• LogD (pH = 7.4): 3.8900535
• Log P: 3.8900576
• 摩尔折射率: 143.3194 cm^3
• 极化性: 51.904808 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: 5.04
• LOG S: -6.47
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6