N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 508128
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(CC(=O)NCC2Cc3c(OC2)cc(cc3)OC)csc1C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-19-14(10-23-11)6-17(20)18-8-12-5-13-3-4-15(21-2)7-16(13)22-9-12/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,18,20)
• InChIKey: IAZYOTNPCRUYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.977361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.824866
• LogD (pH = 7.4): 1.8262067
• Log P: 1.8262239
• 摩尔折射率: 88.2968 cm^3
• 极化性: 34.206116 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: 1.56
• LOG S: -2.96
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5