N-methyl-N-[3-(morpholin-4-yl)propyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 424314
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(oc(n1)CCC(=O)N(CCCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-22(10-5-11-23-12-14-25-15-13-23)18(24)9-8-17-20-21-19(26-17)16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: FYPJLUSIDHHFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(morpholin-4-yl)propyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[3-(morpholin-4-yl)propyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-methyl-N-[3-(4-morpholinyl)propyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0764755
• LogD (pH = 7.4): 0.283841
• Log P: 0.4278966
• 摩尔折射率: 110.9938 cm^3
• 极化性: 38.676464 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.43
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8