{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 863780
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN(Cc1ccncc1)CC1CCCO1)C
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)18-4-6-19(23)7-5-18)15-26(14-20-3-2-12-27-20)13-17-8-10-24-11-9-17/h4-11,20H,2-3,12-15H2,1H3
• InChIKey: LDVGEFGRTDJHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3416994
• LogD (pH = 7.4): 3.587866
• Log P: 3.6917717
• 摩尔折射率: 120.5544 cm^3
• 极化性: 43.283073 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7