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

• ChemBase编号: 483842
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)C2NC(=O)CC2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c30-24-9-7-22(26-24)25(31)29-14-15-32-23-8-6-19(16-20(23)18-29)17-27-10-12-28(13-11-27)21-4-2-1-3-5-21/h1-6,8,16,22H,7,9-15,17-18H2,(H,26,30)
• InChIKey: MXBLUWIAVFGOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.126731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3309551
• LogD (pH = 7.4): 1.3667232
• Log P: 1.8256533
• 摩尔折射率: 123.9015 cm^3
• 极化性: 47.430267 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4