4-methyl-5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,3-thiadiazole

• ChemBase编号: 669978
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c12c(noc1CCN(C2)Cc1c(nns1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nnsc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N4OS/c1-13-19(26-23-21-13)12-24-10-9-18-17(11-24)20(22-25-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-12H2,1H3
• InChIKey: VTPHNPMAMLTDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,3-thiadiazole
• IUPAC传统名: 4-methyl-5-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,3-thiadiazole
• 别名: 5-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1108432
• LogD (pH = 7.4): 3.4674363
• Log P: 3.6099489
• 摩尔折射率: 103.8408 cm^3
• 极化性: 41.14603 Å^3
• 极化表面积: 55.05 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: 3.22
• LOG S: -3.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3