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

• ChemBase编号: 718245
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: n1c(sc(c1C)C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H18N2O2S/c1-10-11(2)21-15(18-10)8-17-16(19)13-7-12-5-3-4-6-14(12)20-9-13/h3-6,13H,7-9H2,1-2H3,(H,17,19)
• InChIKey: JORJPPDZMFTVDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3284798
• LogD (pH = 7.4): 2.3290725
• Log P: 2.3290806
• 摩尔折射率: 82.0324 cm^3
• 极化性: 31.591413 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.88
• LOG S: -3.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3