(cyclopropylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 480958
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)CC1OCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C23H32N2O3/c1-15-16(2)22(26-4)10-9-20(15)23-24-21(17(3)28-23)14-25(12-18-7-8-18)13-19-6-5-11-27-19/h9-10,18-19H,5-8,11-14H2,1-4H3
• InChIKey: BPNGCRCACWMNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7259024
• LogD (pH = 7.4): 3.4939196
• Log P: 4.230675
• 摩尔折射率: 121.7815 cm^3
• 极化性: 43.56715 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7