2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 319601
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1C(=O)C(c2c1c(cc(c2)C)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c1-18-13-19(2)28-22(14-18)23(29(35)32-28)15-27(34)31-11-12-33-16-20-7-3-6-10-25(20)36-26(17-33)21-8-4-5-9-24(21)30/h3-10,13-14,23,26H,11-12,15-17H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: WXBFMZFXKNDZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.016981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0651052
• LogD (pH = 7.4): 4.3926816
• Log P: 4.523803
• 摩尔折射率: 138.8522 cm^3
• 极化性: 52.410397 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6