1-(4-methyl-3-phenylpiperazin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 594375
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-23-11-12-25(16-20(23)18-7-3-2-4-8-18)22(26)17-24-13-14-27-21-10-6-5-9-19(21)15-24/h2-10,20H,11-17H2,1H3
• InChIKey: IBEUVRPPMOFTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
• 别名: 4-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-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): -0.05899979
• LogD (pH = 7.4): 2.119301
• Log P: 2.3351989
• 摩尔折射率: 107.128 cm^3
• 极化性: 41.821808 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3