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

• ChemBase编号: 838298
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c35-29-19-26(25-8-4-5-9-27(25)31-29)30(36)34-16-17-37-28-11-10-22(18-23(28)21-34)20-32-12-14-33(15-13-32)24-6-2-1-3-7-24/h1-11,18,26H,12-17,19-21H2,(H,31,35)
• InChIKey: ZXKAOBXBFLFJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7106085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2980658
• LogD (pH = 7.4): 2.9958656
• Log P: 3.4546864
• 摩尔折射率: 146.2395 cm^3
• 极化性: 55.168365 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: 4.33
• LOG S: -4.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4