ethyl 2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetate

• ChemBase编号: 721000
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N(CC(=O)OCC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCOC(=O)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C15H22N2O3/c1-2-19-15(18)12-17(11-14-7-5-9-20-14)10-13-6-3-4-8-16-13/h3-4,6,8,14H,2,5,7,9-12H2,1H3
• InChIKey: AUZQUESWVQDLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetate
• IUPAC传统名: ethyl 2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetate
• 别名: ethyl [(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0795877
• LogD (pH = 7.4): 1.1763328
• Log P: 1.1777164
• 摩尔折射率: 75.7786 cm^3
• 极化性: 30.102201 Å^3
• 极化表面积: 51.66 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: 1.75
• LOG S: -0.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8