1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one

• ChemBase编号: 415038
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C20H31N3O2/c1-4-16-6-5-7-18(12-16)25-19-14-23(15-19)20(24)9-11-22(3)17-8-10-21(2)13-17/h5-7,12,17,19H,4,8-11,13-15H2,1-3H3
• InChIKey: IQSBALKVYKZECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: N-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7181555
• LogD (pH = 7.4): -0.2682739
• Log P: 2.0027032
• 摩尔折射率: 100.869 cm^3
• 极化性: 39.51529 Å^3
• 极化表面积: 36.02 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: 2.07
• LOG S: -3.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7