3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 395867
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(NC(=O)CCNCc2cc3c(OC(C3)C)cc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-8-13-9-12(2-3-14(13)21-11)10-17-5-4-15(20)19-16-18-6-7-22-16/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3,(H,18,19,20)
• InChIKey: POMCCWJQMKLYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.777271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72729146
• LogD (pH = 7.4): 0.72482085
• Log P: 2.216558
• 摩尔折射率: 87.2406 cm^3
• 极化性: 33.201622 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.75
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6