3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 821084
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H20N2OS/c1-12-4-5-16-14(7-12)8-17(22-16)18(21)20-10-15(11-20)13-3-2-6-19-9-13/h2-3,6,8-9,12,15H,4-5,7,10-11H2,1H3
• InChIKey: BWVSUUSSTNCUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(5-methyl-4,5,6,7-tetrahydro-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): 3.2551
• LogD (pH = 7.4): 3.3385181
• Log P: 3.3397222
• 摩尔折射率: 89.0395 cm^3
• 极化性: 33.632935 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: 2.97
• LOG S: -2.71
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2