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

• ChemBase编号: 847569
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-23(26-20-11-12-20)14-16-28-15-13-22-21(17-28)25(27-30-22)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,24H,11-17H2,(H,26,29)
• InChIKey: XVONTZMVQWXXDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0816457
• LogD (pH = 7.4): 2.7831233
• Log P: 3.2501705
• 摩尔折射率: 118.0372 cm^3
• 极化性: 45.02417 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7