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

• ChemBase编号: 613081
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(on1)CN(CC1Oc2c(OC1)cccc2)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-20(9-12-11-21-13-5-2-3-6-14(13)22-12)10-16-18-17(19-23-16)15-7-4-8-24-15/h2-8,12H,9-11H2,1H3
• InChIKey: BABNXDUSAYNBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0467517
• LogD (pH = 7.4): 3.1131344
• Log P: 3.1767175
• 摩尔折射率: 101.5614 cm^3
• 极化性: 35.36569 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.63
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5