2-(2,3-dihydro-1-benzofuran-5-yl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]pyridine

• ChemBase编号: 373038
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: N1(C(=O)c2nnsc2)CC(c2cc(c3cc4c(OCC4)cc3)ncc2)CC1
• Canonical SMILES: O=C(c1csnn1)N1CCC(C1)c1ccnc(c1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H18N4O2S/c25-20(18-12-27-23-22-18)24-7-4-16(11-24)13-3-6-21-17(10-13)14-1-2-19-15(9-14)5-8-26-19/h1-3,6,9-10,12,16H,4-5,7-8,11H2
• InChIKey: NVINGNIUARBXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]pyridine
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-3-yl]pyridine
• 别名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-[1-(1,2,3-thiadiazol-4-ylcarbonyl)pyrrolidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8109932
• LogD (pH = 7.4): 2.847533
• Log P: 2.848021
• 摩尔折射率: 103.3435 cm^3
• 极化性: 39.93455 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3