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

• ChemBase编号: 366698
• 分子式: C27H25ClN2O5
• 平均质量: 492.9508
• 单一同位素质量: 492.14519959
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c4c(ccc(c4)Cl)OC)c3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C27H25ClN2O5/c1-33-23-8-7-18(28)13-21(23)16-11-17-15-30(9-10-35-26(17)24(12-16)34-2)25(31)14-22-19-5-3-4-6-20(19)27(32)29-22/h3-8,11-13,22H,9-10,14-15H2,1-2H3,(H,29,32)
• InChIKey: FVKZSCQYYLHDIX-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}-2,3-dihydro-1H-isoindol-1-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}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.241418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5451665
• LogD (pH = 7.4): 3.5451665
• Log P: 3.5451665
• 摩尔折射率: 132.6317 cm^3
• 极化性: 52.066654 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.8
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3