3-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 491234
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C25H29N3O5/c1-17(29)27-9-7-26(8-10-27)14-18-5-6-22-19(13-18)15-28(11-12-32-22)25(31)20-16-33-23-4-2-3-21(30)24(20)23/h5-6,13,16H,2-4,7-12,14-15H2,1H3
• InChIKey: UNRSRFWIDLXNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038191
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26467866
• LogD (pH = 7.4): 0.8261078
• Log P: 0.8941439
• 摩尔折射率: 123.7142 cm^3
• 极化性: 46.719803 Å^3
• 极化表面积: 83.3 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: 1.56
• LOG S: -1.03
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 3