2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-ethylpyridine-4-carboxamide

• ChemBase编号: 649270
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O2/c1-4-20-19(23)15-8-9-21-17(10-15)22-11-16(12-22)24-18-13(2)6-5-7-14(18)3/h5-10,16H,4,11-12H2,1-3H3,(H,20,23)
• InChIKey: VFQRBDPAVYCDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-ethylpyridine-4-carboxamide
• 别名: 2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.31288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.393237
• LogD (pH = 7.4): 3.4475913
• Log P: 3.4483335
• 摩尔折射率: 95.7027 cm^3
• 极化性: 35.68181 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.63
• LOG S: -2.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5