N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 375392
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(nc(sc1)NC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O3S/c1-17-16-19-12(9-23-16)15(20)18-7-10-6-11-4-3-5-13(21-2)14(11)22-8-10/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: UWQXIWQYYQMOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.880014
• LogD (pH = 7.4): 1.8800218
• Log P: 1.8800219
• 摩尔折射率: 89.4718 cm^3
• 极化性: 33.408287 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 1.38
• LOG S: -2.81
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5