4-methyl-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase编号: 531901
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c12c(noc2CCN(C(=O)c2[nH]cc(c2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H19N3O2/c1-14-11-19(23-12-14)22(26)25-10-9-20-18(13-25)21(24-27-20)17-8-4-6-15-5-2-3-7-16(15)17/h2-8,11-12,23H,9-10,13H2,1H3
• InChIKey: PQMLWJQFKQQQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC传统名: 4-methyl-2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• 别名: 5-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.732424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6273038
• LogD (pH = 7.4): 3.627304
• Log P: 3.627304
• 摩尔折射率: 105.1738 cm^3
• 极化性: 41.501778 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2