2-(5-methyl-1H-pyrazol-1-yl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 508180
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCC3CN(CCC3)C)OCC2)nccc1C
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cn1nccc1C)c1ccc(s1)C
• InChI: InChI=1S/C27H34N4O3S/c1-19-8-9-28-31(19)17-26(32)30-11-12-33-27-23(16-30)13-22(25-7-6-20(2)35-25)14-24(27)34-18-21-5-4-10-29(3)15-21/h6-9,13-14,21H,4-5,10-12,15-18H2,1-3H3
• InChIKey: MQHNJPHXDHVEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-7-(5-methyl-2-thienyl)-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): 0.4440728
• LogD (pH = 7.4): 2.1056483
• Log P: 3.5558634
• 摩尔折射率: 150.634 cm^3
• 极化性: 54.576454 Å^3
• 极化表面积: 59.83 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: 4.94
• LOG S: -5.68
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6