N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 533612
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H16N2O2S/c1-10-14(20-9-17-10)15(18)16-7-11-6-12-4-2-3-5-13(12)19-8-11/h2-5,9,11H,6-8H2,1H3,(H,16,18)
• InChIKey: IFFPVJXABAMSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.43866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7586094
• LogD (pH = 7.4): 1.7586237
• Log P: 1.7586243
• 摩尔折射率: 78.0891 cm^3
• 极化性: 29.640596 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: 1.89
• LOG S: -2.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3