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

• ChemBase编号: 751983
• 分子式: C30H32ClFN2O3
• 平均质量: 523.0380832
• 单一同位素质量: 522.20854879
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1cccc(c1)Cl
• InChI: InChI=1S/C30H32ClFN2O3/c1-33-11-3-4-22(18-33)20-37-28-17-24(23-5-2-6-26(31)16-23)15-25-19-34(12-13-36-30(25)28)29(35)14-21-7-9-27(32)10-8-21/h2,5-10,15-17,22H,3-4,11-14,18-20H2,1H3
• InChIKey: QDFLHWOUNDNQKV-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-(4-fluorophenyl)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-(4-fluorophenyl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(4-fluorophenyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2896965
• LogD (pH = 7.4): 3.9441671
• Log P: 5.411945
• 摩尔折射率: 144.8789 cm^3
• 极化性: 57.098564 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 5.85
• LOG S: -6.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6