1-(4-{[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 533924
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H29N3O5/c1-18(29)27-10-8-26(9-11-27)15-19-6-7-21-20(14-19)16-28(12-13-31-21)25(30)24-17-32-22-4-2-3-5-23(22)33-24/h2-7,14,24H,8-13,15-17H2,1H3
• InChIKey: IYJQLKJLXUQAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635712
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06857509
• LogD (pH = 7.4): 1.1593738
• Log P: 1.2274151
• 摩尔折射率: 122.4317 cm^3
• 极化性: 47.661087 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -0.8
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3