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

• ChemBase编号: 606090
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: n1c(csc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3S/c1-26-19-9-5-8-16-12-17(13-27-21(16)19)22(25)23-11-10-20-24-18(14-28-20)15-6-3-2-4-7-15/h2-9,14,17H,10-13H2,1H3,(H,23,25)
• InChIKey: NGMGZDGIIRMTBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6642306
• LogD (pH = 7.4): 3.664266
• Log P: 3.6642666
• 摩尔折射率: 108.3114 cm^3
• 极化性: 43.36461 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.24
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6