N-[(5-methylthiophen-2-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 437653
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)CCN1Cc2c(C1=O)cccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H22N2O2S/c1-3-11-21(14-17-9-8-15(2)25-17)19(23)10-12-22-13-16-6-4-5-7-18(16)20(22)24/h3-9H,1,10-14H2,2H3
• InChIKey: KXGKGWBICOQINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-3-(1-oxo-3H-isoindol-2-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3923361
• LogD (pH = 7.4): 3.3923361
• Log P: 3.3923361
• 摩尔折射率: 101.6055 cm^3
• 极化性: 38.132236 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7