2-[1-(4-methyl-5-phenylthiophene-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 568865
• 分子式: C20H18N2OS
• 平均质量: 334.43472
• 单一同位素质量: 334.11398421
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H18N2OS/c1-14-11-18(24-19(14)15-7-3-2-4-8-15)20(23)22-12-16(13-22)17-9-5-6-10-21-17/h2-11,16H,12-13H2,1H3
• InChIKey: OYMBJOKACHGQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methyl-5-phenylthiophene-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(4-methyl-5-phenylthiophene-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9145765
• LogD (pH = 7.4): 3.9471176
• Log P: 3.94755
• 摩尔折射率: 96.502 cm^3
• 极化性: 38.042603 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.04
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3