4-(1H-pyrazol-1-yl)-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-2-ol

• ChemBase编号: 615675
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(C(=O)N2Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C25H29N3O3S/c1-25(30,9-12-28-11-4-10-26-28)19-7-8-22-18(15-19)16-27(13-14-31-22)24(29)21-17-32-23-6-3-2-5-20(21)23/h4,7-8,10-11,15,17,30H,2-3,5-6,9,12-14,16H2,1H3
• InChIKey: UVACDABFIMTVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-2-ol
• IUPAC传统名: 4-(pyrazol-1-yl)-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-2-ol
• 别名: 4-(1H-pyrazol-1-yl)-2-[4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-butanol

理论计算性质

JChem

• Acid pKa: 14.252943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8940494
• LogD (pH = 7.4): 3.8941836
• Log P: 3.8941853
• 摩尔折射率: 137.5448 cm^3
• 极化性: 47.676655 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5