3-{2-[7-(3,6-dimethylpyrazin-2-yl)-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: 397217
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(c(cc(c4nc(cnc4C)C)c3)OC)OCC1)ccc(c2)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC)c1nc(C)cnc1C
• InChI: InChI=1S/C27H28N4O5/c1-15-13-28-16(2)25(29-15)17-9-18-14-31(7-8-36-26(18)23(10-17)35-4)24(32)12-21-20-6-5-19(34-3)11-22(20)30-27(21)33/h5-6,9-11,13,21H,7-8,12,14H2,1-4H3,(H,30,33)
• InChIKey: CNCWLGBFAQYIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(3,6-dimethylpyrazin-2-yl)-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-(3,6-dimethylpyrazin-2-yl)-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-(3,6-dimethyl-2-pyrazinyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3201476
• LogD (pH = 7.4): 1.3201754
• Log P: 1.3201784
• 摩尔折射率: 133.708 cm^3
• 极化性: 52.157047 Å^3
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.12
• 极化表面积: 102.88 Å^2
• 可自由旋转的化学键: 3