{5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 564531
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(c3cc(C(=O)N4CCCC4)ccn3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N3O2/c1-13-8-15-10-16(12-21)25-19(15)17(9-13)18-11-14(4-5-22-18)20(24)23-6-2-3-7-23/h4-5,8-9,11,16H,2-3,6-7,10,12,21H2,1H3
• InChIKey: XHWOOLRFWOGSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81476206
• LogD (pH = 7.4): 0.27069846
• Log P: 2.1508608
• 摩尔折射率: 97.5121 cm^3
• 极化性: 38.545452 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.16
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3