(5-methyl-7-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 412332
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(cc(cc1c1ccc(cc1)OCCN1CCCC1)C)CC(O2)CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cc1)OCCN1CCCC1)C
• InChI: InChI=1S/C22H28N2O2/c1-16-12-18-14-20(15-23)26-22(18)21(13-16)17-4-6-19(7-5-17)25-11-10-24-8-2-3-9-24/h4-7,12-13,20H,2-3,8-11,14-15,23H2,1H3
• InChIKey: OCMMTELTNKQWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-7-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-methyl-7-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: ({5-methyl-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-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): -2.5899916
• LogD (pH = 7.4): 0.11531308
• Log P: 3.5456638
• 摩尔折射率: 105.6515 cm^3
• 极化性: 42.541172 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.58
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6