N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 399825
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nonc1C)c1cncnc1
• InChI: InChI=1S/C17H14ClN5O3/c1-9-15(23-26-22-9)17(24)21-7-13-3-11-2-10(4-14(18)16(11)25-13)12-5-19-8-20-6-12/h2,4-6,8,13H,3,7H2,1H3,(H,21,24)
• InChIKey: XVXLVBVAGCMAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.663491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2250682
• LogD (pH = 7.4): 1.2250715
• Log P: 1.2250928
• 摩尔折射率: 94.7605 cm^3
• 极化性: 36.232082 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.51
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4