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

• ChemBase编号: 575096
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OC)c1oc(c(n1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C22H30N2O4/c1-15-19(14-24(12-16-6-7-16)13-18-5-4-10-27-18)23-22(28-15)17-8-9-20(25-2)21(11-17)26-3/h8-9,11,16,18H,4-7,10,12-14H2,1-3H3
• InChIKey: OVQLAMOXSJVDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54422927
• LogD (pH = 7.4): 2.3119867
• Log P: 3.0461612
• 摩尔折射率: 118.1623 cm^3
• 极化性: 42.557247 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.9
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 7