5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 597197
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H23N3O2/c1-4-14-6-5-7-16(10-14)24-17-12-22(13-17)19(23)15-8-9-18(20-11-15)21(2)3/h5-11,17H,4,12-13H2,1-3H3
• InChIKey: RNLOHGPVWTYWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1460934
• LogD (pH = 7.4): 3.2449193
• Log P: 3.246349
• 摩尔折射率: 95.4106 cm^3
• 极化性: 35.756096 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5