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

• ChemBase编号: 460994
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CC1CC1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-20(10-17-18-16(19-23-17)8-12-6-7-12)9-13-11-21-14-4-2-3-5-15(14)22-13/h2-5,12-13H,6-11H2,1H3
• InChIKey: JWVINOBMYOYVQP-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-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8782016
• LogD (pH = 7.4): 2.5776637
• Log P: 2.600453
• 摩尔折射率: 85.8591 cm^3
• 极化性: 32.967438 Å^3
• 极化表面积: 60.62 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: 2.53
• LOG S: -2.22
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6