2-{3-[2-(4-methylpentyl)morpholin-4-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 378115
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)6-5-8-18-15-22(12-13-26-18)20(24)10-11-23-14-17-7-3-4-9-19(17)21(23)25/h3-4,7,9,16,18H,5-6,8,10-15H2,1-2H3
• InChIKey: OAUIYOYIQKDBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-methylpentyl)morpholin-4-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[2-(4-methylpentyl)morpholin-4-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[2-(4-methylpentyl)-4-morpholinyl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.719193
• LogD (pH = 7.4): 2.7191932
• Log P: 2.7191932
• 摩尔折射率: 102.2529 cm^3
• 极化性: 39.38229 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6