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

• ChemBase编号: 631109
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(noc1CCN(C2)CC(=O)N(C(C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(N(C(=O)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C25H29N3O2/c1-18(2)27(3)23(29)17-28-15-14-22-21(16-28)25(26-30-22)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,24H,14-17H2,1-3H3
• InChIKey: LEKUGZYBLCGAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6078773
• LogD (pH = 7.4): 3.5046527
• Log P: 3.5446522
• 摩尔折射率: 120.1907 cm^3
• 极化性: 45.75613 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.31
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6