1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one

• ChemBase编号: 352636
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c1-18(29)27-8-6-26(7-9-27)15-20-3-4-22-21(12-20)16-28(10-11-31-22)25(30)14-19-2-5-23-24(13-19)33-17-32-23/h2-5,12-13H,6-11,14-17H2,1H3
• InChIKey: VTVMWEBPQCIETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2H-1,3-benzodioxol-5-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2H-1,3-benzodioxol-5-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(1,3-benzodioxol-5-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12648232
• LogD (pH = 7.4): 1.2172855
• Log P: 1.2853247
• 摩尔折射率: 122.7189 cm^3
• 极化性: 47.65523 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -0.76
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4