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

• ChemBase编号: 762679
• 分子式: C18H16N2OS
• 平均质量: 308.39744
• 单一同位素质量: 308.09833414
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)sc2c(c1C)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H16N2OS/c1-12-15-4-2-3-5-16(15)22-17(12)18(21)20-10-14(11-20)13-6-8-19-9-7-13/h2-9,14H,10-11H2,1H3
• InChIKey: CGELJQZUOFIXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 4-[1-(3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(3-methyl-1-benzothien-2-yl)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): 2.9626844
• LogD (pH = 7.4): 3.0753121
• Log P: 3.0770137
• 摩尔折射率: 88.3461 cm^3
• 极化性: 34.596867 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.73
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2