diethyl({2-ethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]furan-3-yl}methyl)amine

• ChemBase编号: 537504
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)CC(C1)c1cnccc1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CC(C1)c1cccnc1)CC
• InChI: InChI=1S/C20H27N3O2/c1-4-18-16(12-22(5-2)6-3)10-19(25-18)20(24)23-13-17(14-23)15-8-7-9-21-11-15/h7-11,17H,4-6,12-14H2,1-3H3
• InChIKey: FIBVZNUYLQBFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-ethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]furan-3-yl}methyl)amine
• IUPAC传统名: diethyl({2-ethyl-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]furan-3-yl}methyl)amine
• 别名: N-ethyl-N-[(2-ethyl-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-3-furyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7276617
• LogD (pH = 7.4): 1.1298895
• Log P: 1.9924712
• 摩尔折射率: 100.2852 cm^3
• 极化性: 37.85659 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7