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

• ChemBase编号: 732546
• 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)ccc(c2)OC)c1nccnc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H20N4O3S/c1-26-16-2-3-18-13(9-16)8-14(11-27-18)19(25)23-5-4-15-12-28-20(24-15)17-10-21-6-7-22-17/h2-3,6-7,9-10,12,14H,4-5,8,11H2,1H3,(H,23,25)
• InChIKey: RPVDGPFORMIAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.799079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6147712
• LogD (pH = 7.4): 1.6147721
• Log P: 1.6147721
• 摩尔折射率: 114.1138 cm^3
• 极化性: 40.944664 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: 2.42
• LOG S: -4.16
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6