8-methoxy-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 535195
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c1(nc(cs1)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ncccn1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H20N4O3S/c1-26-16-5-2-4-13-10-14(11-27-17(13)16)19(25)23-9-6-15-12-28-20(24-15)18-21-7-3-8-22-18/h2-5,7-8,12,14H,6,9-11H2,1H3,(H,23,25)
• InChIKey: DVNINKLJUFHUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.837975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3646188
• LogD (pH = 7.4): 2.3646188
• Log P: 2.3646188
• 摩尔折射率: 125.7388 cm^3
• 极化性: 40.301735 Å^3
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.6
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6