benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase编号: 602541
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC1c1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c1-14-19(23-28-21-14)18-9-6-10-25(18)20(26)17-11-16(27-22-17)13-24(2)12-15-7-4-3-5-8-15/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3
• InChIKey: HUCPLYWYZBZQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC传统名: benzyl(methyl)({3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• 别名: N-benzyl-N-methyl-1-(3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}isoxazol-5-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18809076
• LogD (pH = 7.4): 1.589143
• Log P: 1.7514192
• 摩尔折射率: 105.3714 cm^3
• 极化性: 38.944942 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.22
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6