N-(cyclopropylmethyl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 731540
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: Cc1onc(c1)c1nnc(o1)CCC(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C18H24N4O4/c1-12-9-15(21-26-12)18-20-19-16(25-18)6-7-17(23)22(10-13-4-5-13)11-14-3-2-8-24-14/h9,13-14H,2-8,10-11H2,1H3
• InChIKey: DYESDVUQNSYEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(cyclopropylmethyl)-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7169158
• LogD (pH = 7.4): 0.71691614
• Log P: 0.71691614
• 摩尔折射率: 105.4512 cm^3
• 极化性: 36.113358 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.62
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 8