{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine

• ChemBase编号: 745151
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: n1c(oc(c1CN(CC1CN(C(C)C)CCC1)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)22-9-5-7-16(12-22)11-21(4)13-17-15(3)24-19(20-17)18-8-6-10-23-18/h6,8,10,14,16H,5,7,9,11-13H2,1-4H3
• InChIKey: IPDBDDRENLDHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-isopropylpiperidin-3-yl)methyl]methylamine
• 别名: 1-[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1-isopropylpiperidin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.052971
• LogD (pH = 7.4): -0.104778826
• Log P: 2.5249307
• 摩尔折射率: 106.7678 cm^3
• 极化性: 37.809486 Å^3
• 极化表面积: 45.65 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.24
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6