3-{2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 379949
• 分子式: C28H27ClN2O6
• 平均质量: 522.97678
• 单一同位素质量: 522.15576427
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(c(cc(c4c(ccc(c4)Cl)OC)c3)OC)OCC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C28H27ClN2O6/c1-34-19-5-6-20-22(28(33)30-23(20)13-19)14-26(32)31-8-9-37-27-17(15-31)10-16(11-25(27)36-3)21-12-18(29)4-7-24(21)35-2/h4-7,10-13,22H,8-9,14-15H2,1-3H3,(H,30,33)
• InChIKey: ATJVJYWSOHRBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-6-methoxy-1,3-dihydroindol-2-one
• 别名: 3-{2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-6-methoxy-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.607932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5533059
• LogD (pH = 7.4): 3.5533035
• Log P: 3.553306
• 摩尔折射率: 140.4788 cm^3
• 极化性: 54.799244 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.0
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 3