1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 319953
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-28-12-11-27-25(28)19-29-13-15-31(16-14-29)26(32)20-30-17-22-9-5-6-10-23(22)33-24(18-30)21-7-3-2-4-8-21/h2-12,24H,13-20H2,1H3
• InChIKey: OTNXUXNIJSXGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.006107845
• LogD (pH = 7.4): 2.0211601
• Log P: 2.2380445
• 摩尔折射率: 128.9191 cm^3
• 极化性: 49.980717 Å^3

Provided by Chembridge

• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.64