{5-methyl-7-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 716932
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: c12c(c3cc(CN4CCCC4)cc(c3)C)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cc(C)cc(c1)CN1CCCC1)C
• InChI: InChI=1S/C22H28N2O/c1-15-7-17(14-24-5-3-4-6-24)11-18(8-15)21-10-16(2)9-19-12-20(13-23)25-22(19)21/h7-11,20H,3-6,12-14,23H2,1-2H3
• InChIKey: XILILCWNBXJWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2079644
• LogD (pH = 7.4): 0.171973
• Log P: 4.1395087
• 摩尔折射率: 104.7531 cm^3
• 极化性: 41.83177 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.62
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 4