2-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 568546
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O/c1-20(2)13-16-12-15(8-9-19(16)23-20)14-22-11-5-7-18(22)17-6-3-4-10-21-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3
• InChIKey: PBROBYMVKLCIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6095223
• LogD (pH = 7.4): 3.284979
• Log P: 3.700038
• 摩尔折射率: 92.6503 cm^3
• 极化性: 36.28317 Å^3
• 极化表面积: 25.36 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: 3.09
• LOG S: -1.78
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3