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

• ChemBase编号: 865300
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: n1c(csc1C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1csc(n1)C
• InChI: InChI=1S/C15H16N2O2S/c1-10-17-13(9-20-10)7-16-15(18)12-6-11-4-2-3-5-14(11)19-8-12/h2-5,9,12H,6-8H2,1H3,(H,16,18)
• InChIKey: FASAYRFCFOPFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6822252
• LogD (pH = 7.4): 1.6832069
• Log P: 1.6832197
• 摩尔折射率: 76.9761 cm^3
• 极化性: 29.83351 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: 1.61
• LOG S: -2.68
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3