6-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one

• ChemBase编号: 492952
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(noc1CCN(C2)C(=O)CCCCCN)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCCCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c26-16-9-3-8-14-23(29)28-17-15-22-21(18-28)25(27-30-22)24(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-2,4-7,10-13,24H,3,8-9,14-18,26H2
• InChIKey: RKXNPVRTCAYGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one
• 别名: 6-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-oxohexan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34646356
• LogD (pH = 7.4): 0.76624423
• Log P: 3.3704522
• 摩尔折射率: 119.6104 cm^3
• 极化性: 45.83358 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.9
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 8