(2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 439776
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1c(oc(c1CN(CC1Oc2c(C1)cccc2)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O3/c1-13-16(20-19(23-13)18-8-5-9-22-18)12-21(2)11-15-10-14-6-3-4-7-17(14)24-15/h3-9,15H,10-12H2,1-2H3
• InChIKey: NVGPCGUJNQAMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0959762
• LogD (pH = 7.4): 2.6778564
• Log P: 2.9662893
• 摩尔折射率: 100.9621 cm^3
• 极化性: 35.42335 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.26
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5