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

• ChemBase编号: 511527
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N3O5/c27-23(26(13-16-3-1-4-16)14-18-5-2-10-28-18)9-8-21-24-25-22(31-21)12-17-6-7-19-20(11-17)30-15-29-19/h6-7,11,16,18H,1-5,8-10,12-15H2
• InChIKey: OROJTMYTGUNXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7673951
• LogD (pH = 7.4): 1.7673955
• Log P: 1.7673955
• 摩尔折射率: 113.6604 cm^3
• 极化性: 43.697624 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.66
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 9