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

• ChemBase编号: 764940
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: n1c(scc1CNC(=O)C1Cc2c(OC1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-25-18-7-8-19-15(10-18)9-16(12-26-19)20(24)22-11-17-13-27-21(23-17)14-5-3-2-4-6-14/h2-8,10,13,16H,9,11-12H2,1H3,(H,22,24)
• InChIKey: MHXWIJYAJDFTTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.771448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4271448
• LogD (pH = 7.4): 3.4272523
• Log P: 3.427254
• 摩尔折射率: 114.1002 cm^3
• 极化性: 40.84813 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 3.71
• LOG S: -5.14
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5