ethyl 2-[(butan-2-yl)(pyridin-3-ylmethyl)amino]acetate

• ChemBase编号: 832826
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N(CC(=O)OCC)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCOC(=O)CN(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C14H22N2O2/c1-4-12(3)16(11-14(17)18-5-2)10-13-7-6-8-15-9-13/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: CACRQAOZNCHASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(butan-2-yl)(pyridin-3-ylmethyl)amino]acetate
• IUPAC传统名: ethyl 2-[(pyridin-3-ylmethyl)(sec-butyl)amino]acetate
• 别名: ethyl [sec-butyl(pyridin-3-ylmethyl)amino]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8031802
• LogD (pH = 7.4): 1.9037305
• Log P: 1.9735608
• 摩尔折射率: 71.7375 cm^3
• 极化性: 28.289583 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8