N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 855675
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c12c(C(NC(=O)CCc3c(ncs3)C)CC(O1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)CCc1scnc1C)(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12-17(25-11-20-12)7-8-18(22)21-15-10-19(2,3)24-16-9-13(23-4)5-6-14(15)16/h5-6,9,11,15H,7-8,10H2,1-4H3,(H,21,22)
• InChIKey: QYIHXWSZNKUMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.933068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4490495
• LogD (pH = 7.4): 2.4493785
• Log P: 2.4493828
• 摩尔折射率: 97.5861 cm^3
• 极化性: 37.873596 Å^3
• 极化表面积: 60.45 Å^2