4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 707767
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)c2cc3c(cc2OC)CCC3)CC(C1)c1ccncc1
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H20N2O2/c1-23-18-10-15-4-2-3-14(15)9-17(18)19(22)21-11-16(12-21)13-5-7-20-8-6-13/h5-10,16H,2-4,11-12H2,1H3
• InChIKey: JSHCDZVGSBCBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 4-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.290813
• LogD (pH = 7.4): 2.4034407
• Log P: 2.4051423
• 摩尔折射率: 89.5251 cm^3
• 极化性: 33.80596 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3