7-methoxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 832727
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(scc1CN(C(=O)C1Cc2c(OC1)cc(cc2)OC)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)18-20-15(11-25-18)9-21(3)19(22)14-7-13-5-6-16(23-4)8-17(13)24-10-14/h5-6,8,11-12,14H,7,9-10H2,1-4H3
• InChIKey: XTKMWXVDAIEQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-7-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-7-methoxy-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9921522
• LogD (pH = 7.4): 2.9927392
• Log P: 2.9927466
• 摩尔折射率: 97.5374 cm^3
• 极化性: 37.87687 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5