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

• ChemBase编号: 337509
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)CC1OCCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C27H29N3O3/c1-19-25(18-30(17-21-9-7-15-32-21)16-20-8-5-6-14-28-20)29-27(33-19)24-12-13-26(31-2)23-11-4-3-10-22(23)24/h3-6,8,10-14,21H,7,9,15-18H2,1-2H3
• InChIKey: KFAMVKRUHULCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(4-methoxy-1-naphthyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4564135
• LogD (pH = 7.4): 3.987497
• Log P: 4.0010047
• 摩尔折射率: 138.1408 cm^3
• 极化性: 51.47955 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.1
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7