3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 390885
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1ncccc1)CC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O5/c28-22(27(14-18-5-3-11-29-18)13-17-4-1-2-10-24-17)9-8-21-25-26-23(32-21)16-6-7-19-20(12-16)31-15-30-19/h1-2,4,6-7,10,12,18H,3,5,8-9,11,13-15H2
• InChIKey: ZWRDHKUEZMVXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1802031
• LogD (pH = 7.4): 1.1976603
• Log P: 1.1978879
• 摩尔折射率: 124.9899 cm^3
• 极化性: 44.661293 Å^3
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 8