1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 489478
• 分子式: C29H35ClN4O3
• 平均质量: 523.0662
• 单一同位素质量: 522.23976868
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C29H35ClN4O3/c1-20-12-21(2)34(31-20)18-28(35)33-10-11-36-29-25(17-33)13-24(23-7-4-8-26(30)14-23)15-27(29)37-19-22-6-5-9-32(3)16-22/h4,7-8,12-15,22H,5-6,9-11,16-19H2,1-3H3
• InChIKey: IWEVFBLXRCTLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-[(1-methyl-3-piperidinyl)methoxy]-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): 0.7435039
• LogD (pH = 7.4): 2.4004602
• Log P: 3.8682694
• 摩尔折射率: 158.0841 cm^3
• 极化性: 57.78333 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.39
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6