[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 334922
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: O1c2c(CC1(C)C)cc(CN(Cc1ncoc1)Cc1ncoc1)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H21N3O3/c1-19(2)6-15-5-14(3-4-18(15)25-19)7-22(8-16-10-23-12-20-16)9-17-11-24-13-21-17/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: QRNRKBMAVRRDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9062902
• LogD (pH = 7.4): 1.9885284
• Log P: 1.9896843
• 摩尔折射率: 93.0301 cm^3
• 极化性: 35.761284 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.74
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6