8-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 526842
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nc(on1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ncccn1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O4/c1-25-13-5-2-4-11-8-12(10-26-15(11)13)18(24)21-9-14-22-17(23-27-14)16-19-6-3-7-20-16/h2-7,12H,8-10H2,1H3,(H,21,24)
• InChIKey: VBLULXBGMMKUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7263181
• LogD (pH = 7.4): 1.7263125
• Log P: 1.7263182
• 摩尔折射率: 116.6058 cm^3
• 极化性: 35.847492 Å^3
• 极化表面积: 112.26 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: 8
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.52
• 极化表面积: 112.26 Å^2
• 可自由旋转的化学键: 5