4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 851081
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(ncc(CN2CC(OCCC2)CN2CCCC2)cn1)c1occc1
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-2-7-22(6-1)14-17-15-23(8-4-10-24-17)13-16-11-20-19(21-12-16)18-5-3-9-25-18/h3,5,9,11-12,17H,1-2,4,6-8,10,13-15H2
• InChIKey: QKWGLBPYOFYTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[2-(2-furyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5577698
• LogD (pH = 7.4): -0.2603877
• Log P: 1.6027546
• 摩尔折射率: 108.2372 cm^3
• 极化性: 38.235733 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.44
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5