2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 437298
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H31N3O5/c1-34-18-20-5-4-10-28(15-20)14-19-8-9-24-21(13-19)16-29(11-12-35-24)25(31)17-30-26(32)22-6-2-3-7-23(22)27(30)33/h2-3,6-9,13,20H,4-5,10-12,14-18H2,1H3
• InChIKey: JIISJKDBLKCIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]isoindole-1,3-dione
• 别名: 2-{2-[7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.086618
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3176919
• LogD (pH = 7.4): 0.31536728
• Log P: 1.8355092
• 摩尔折射率: 132.7559 cm^3
• 极化性: 50.32125 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5