2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 350998
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H19N3O2/c1-3-16-18-10-13(11-19-16)17(21)20-8-7-15(20)12-5-4-6-14(9-12)22-2/h4-6,9-11,15H,3,7-8H2,1-2H3
• InChIKey: XTAWQLROEKRRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.942524
• LogD (pH = 7.4): 1.9425359
• Log P: 1.942536
• 摩尔折射率: 84.4878 cm^3
• 极化性: 31.888021 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.96
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4