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

• ChemBase编号: 827539
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)CC1OCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C24H29N3O4/c1-17-22(26-24(31-17)21-10-9-19(28-2)13-23(21)29-3)16-27(15-20-8-6-12-30-20)14-18-7-4-5-11-25-18/h4-5,7,9-11,13,20H,6,8,12,14-16H2,1-3H3
• InChIKey: PUSRVDRANYPBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3157084
• LogD (pH = 7.4): 2.8406234
• Log P: 2.8538566
• 摩尔折射率: 128.1538 cm^3
• 极化性: 46.456417 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.79
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7