benzyl({3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)methylamine

• ChemBase编号: 463217
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2C(COCC)CCC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCOCC1CCCN1C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-3-25-15-17-10-7-11-23(17)20(24)19-12-18(26-21-19)14-22(2)13-16-8-5-4-6-9-16/h4-6,8-9,12,17H,3,7,10-11,13-15H2,1-2H3
• InChIKey: BNMLTEIVMVNIIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81946605
• LogD (pH = 7.4): 2.220591
• Log P: 2.382902
• 摩尔折射率: 102.0359 cm^3
• 极化性: 38.65281 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8