5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridin-2-amine

• ChemBase编号: 739459
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1c1cnc(N(CC2Oc3c(OC2)cccc3)C)cc1)C1CC1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)C1CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-24(11-15-12-25-16-4-2-3-5-17(16)26-15)18-9-8-14(10-21-18)20-22-19(23-27-20)13-6-7-13/h2-5,8-10,13,15H,6-7,11-12H2,1H3
• InChIKey: TZJQSOOMMLNBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8710754
• LogD (pH = 7.4): 3.9557333
• Log P: 3.9569325
• 摩尔折射率: 111.1011 cm^3
• 极化性: 38.270733 Å^3
• 极化表面积: 73.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.02
• 极化表面积: 73.51 Å^2