N,N-bis(1,3-oxazol-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 772110
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N(C(=O)c1ccc(CN2CCCC2)cc1)(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H22N4O3/c25-20(17-5-3-16(4-6-17)9-23-7-1-2-8-23)24(10-18-12-26-14-21-18)11-19-13-27-15-22-19/h3-6,12-15H,1-2,7-11H2
• InChIKey: IXKGXCHGSQOABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1246693
• LogD (pH = 7.4): -0.5700026
• Log P: 1.1141052
• 摩尔折射率: 100.6131 cm^3
• 极化性: 38.00889 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 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: -2.94
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7