N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 560117
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(c(sc1C)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1COc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-15-17(24-11(2)20-15)9-19-18(21)13-7-12-5-6-14(22-3)8-16(12)23-10-13/h5-6,8,13H,4,7,9-10H2,1-3H3,(H,19,21)
• InChIKey: QEUOQFKXTWRRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4070554
• LogD (pH = 7.4): 2.4084046
• Log P: 2.408422
• 摩尔折射率: 92.964 cm^3
• 极化性: 35.96038 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: 2.39
• LOG S: -3.77
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5