2-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 362875
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(NC(C(=O)NCc1cc2c(OC(C2)C)cc1)(C)C)c1sccc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-9-14-10-13(6-7-15(14)24-12)11-20-18(23)19(2,3)21-17(22)16-5-4-8-25-16/h4-8,10,12H,9,11H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: GHAQYUFANXXPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8799558
• LogD (pH = 7.4): 2.8799558
• Log P: 2.8799558
• 摩尔折射率: 97.7379 cm^3
• 极化性: 37.252594 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5