N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 513453
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-11(2)19-21-12(3)17(25-19)18(22)20-9-13-7-14-5-6-15(23-4)8-16(14)24-10-13/h5-6,8,11,13H,7,9-10H2,1-4H3,(H,20,22)
• InChIKey: LKCAKPWBZFMHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9674819
• LogD (pH = 7.4): 2.967539
• Log P: 2.9675398
• 摩尔折射率: 98.1944 cm^3
• 极化性: 37.603706 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.58
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5