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

• ChemBase编号: 350631
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H32N4O4/c1-20(32)29-13-11-28(12-14-29)18-21-4-9-25-23(17-21)19-30(15-16-35-25)27(34)22-5-7-24(8-6-22)31-10-2-3-26(31)33/h4-9,17H,2-3,10-16,18-19H2,1H3
• InChIKey: CHOBOZGUJKZRQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14811738
• LogD (pH = 7.4): 0.94266915
• Log P: 1.0107052
• 摩尔折射率: 133.7748 cm^3
• 极化性: 50.958805 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -1.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4