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

• ChemBase编号: 481493
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(onc1CC1CC1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(CC1Cc2c(O1)cccc2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H21N3O2/c1-20(10-14-9-13-4-2-3-5-15(13)21-14)11-17-18-16(19-22-17)8-12-6-7-12/h2-5,12,14H,6-11H2,1H3
• InChIKey: IXGSSXXHSONWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8910424
• LogD (pH = 7.4): 2.9411256
• Log P: 3.00195
• 摩尔折射率: 84.6745 cm^3
• 极化性: 32.194508 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.66
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6