N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 518061
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc2c(OCCC2)cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc2c(c1)CCCO2)C)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-11(17-12(2)23-13(3)19-17)20(4)18(21)15-7-8-16-14(10-15)6-5-9-22-16/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: HDPNRWMIVAWXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-6-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3971684
• LogD (pH = 7.4): 3.4004102
• Log P: 3.4004517
• 摩尔折射率: 92.5933 cm^3
• 极化性: 34.97574 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3