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

• ChemBase编号: 390662
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: O=C(N(CCCCN1CCOCC1)C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O3/c1-25(13-5-6-14-26-15-17-28-18-16-26)22(27)12-11-21-24-23-20(29-21)10-9-19-7-3-2-4-8-19/h2-4,7-8H,5-6,9-18H2,1H3
• InChIKey: NSEFMDSFKJWGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-(morpholin-4-yl)butyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-[4-(morpholin-4-yl)butyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-methyl-N-[4-(4-morpholinyl)butyl]-3-[5-(2-phenylethyl)-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): -0.50268644
• LogD (pH = 7.4): 1.0561248
• Log P: 1.3224622
• 摩尔折射率: 114.3004 cm^3
• 极化性: 43.362503 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 11