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

• ChemBase编号: 325113
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OC1)cc(cc2)OC)c1nccnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H18N4O3S/c1-25-15-3-2-12-6-13(10-26-17(12)7-15)18(24)22-8-14-11-27-19(23-14)16-9-20-4-5-21-16/h2-5,7,9,11,13H,6,8,10H2,1H3,(H,22,24)
• InChIKey: ZVBJHCZSVWASJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3424635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3777586
• LogD (pH = 7.4): 1.377759
• Log P: 1.3777593
• 摩尔折射率: 109.4144 cm^3
• 极化性: 39.108913 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5