6-methoxy-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 778491
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(c(sc1CCC)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1COc2c(C1)cc(cc2)OC)C
• InChI: InChI=1S/C19H24N2O3S/c1-4-5-18-21-12(2)17(25-18)10-20-19(22)14-8-13-9-15(23-3)6-7-16(13)24-11-14/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,22)
• InChIKey: YPQWXBQSJRXIKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.851793
• LogD (pH = 7.4): 2.8529756
• Log P: 2.8529906
• 摩尔折射率: 97.565 cm^3
• 极化性: 37.795414 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.47
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6