N-cyclopropyl-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 635199
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC1CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC1)CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(23-16-8-9-16)11-13-25-12-10-20-19(14-25)22(24-27-20)18-7-3-5-15-4-1-2-6-17(15)18/h1-7,16H,8-14H2,(H,23,26)
• InChIKey: CTSZEHVSHGJJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-cyclopropyl-3-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.400891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18862098
• LogD (pH = 7.4): 1.572681
• Log P: 2.6302226
• 摩尔折射率: 105.2687 cm^3
• 极化性: 42.58559 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5