3-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 468887
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: C1(=O)Nc2c(C1CC(=O)N1Cc3c(OC(C1)CC)cc(cc3)Cl)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC
• InChI: InChI=1S/C22H23ClN2O4/c1-3-15-12-25(11-13-4-5-14(23)8-20(13)29-15)21(26)10-18-17-7-6-16(28-2)9-19(17)24-22(18)27/h4-9,15,18H,3,10-12H2,1-2H3,(H,24,27)
• InChIKey: OIBFMPCGPQUXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(8-chloro-2-ethyl-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-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-6-methoxy-1,3-dihydroindol-2-one
• 别名: 3-[2-(8-chloro-2-ethyl-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: 12.607614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1605206
• LogD (pH = 7.4): 3.160518
• Log P: 3.1605206
• 摩尔折射率: 111.359 cm^3
• 极化性: 42.53024 Å^3
• 极化表面积: 67.87 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: 3.73
• LOG S: -4.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2