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

• ChemBase编号: 466097
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-35-15-13-31-21-24(18-27(31)33)28(34)32-14-16-36-26-8-7-22(17-23(26)20-32)19-29-9-11-30(12-10-29)25-5-3-2-4-6-25/h2-8,17,24H,9-16,18-21H2,1H3
• InChIKey: JHXZSLIEICHVRO-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4655547
• LogD (pH = 7.4): 1.2322454
• Log P: 1.6910663
• 摩尔折射率: 140.0977 cm^3
• 极化性: 53.65016 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.66
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6