N,N-diethyl-1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 458538
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)C)CC
• InChI: InChI=1S/C21H29N3O4/c1-5-23(6-2)16-9-10-24(13-16)21(25)18-12-17(28-22-18)14-27-19-8-7-15(3)11-20(19)26-4/h7-8,11-12,16H,5-6,9-10,13-14H2,1-4H3
• InChIKey: GWCNYSYYLNUONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7999932
• LogD (pH = 7.4): 0.58929914
• Log P: 2.5446494
• 摩尔折射率: 108.5404 cm^3
• 极化性: 41.094852 Å^3
• 极化表面积: 68.04 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: 2.61
• LOG S: -2.83
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4