2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,4-oxazepane-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 436220
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2c(c(C(=O)N3CCCOCC3)ccc2)C1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)N1CCOCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-9-4-6-16(22)14-24-15-19-17(7-3-8-18(19)21(24)26)20(25)23-10-5-12-27-13-11-23/h3,7-8,16H,2,4-6,9-15H2,1H3
• InChIKey: GCMAQXMTHLKCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,4-oxazepane-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,4-oxazepane-4-carbonyl)-3H-isoindol-1-one
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-4-(1,4-oxazepan-4-ylcarbonyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.897626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9537764
• LogD (pH = 7.4): -0.2234511
• Log P: 1.0029342
• 摩尔折射率: 106.275 cm^3
• 极化性: 39.969124 Å^3
• 极化表面积: 53.09 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: 0
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4