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

• ChemBase编号: 657953
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: O1c2c(cc(Oc3cc(CN4CCCC4)cc(c3)C)cc2)CC1CN
• Canonical SMILES: NCC1Cc2c(O1)ccc(c2)Oc1cc(C)cc(c1)CN1CCCC1
• InChI: InChI=1S/C21H26N2O2/c1-15-8-16(14-23-6-2-3-7-23)10-19(9-15)24-18-4-5-21-17(11-18)12-20(13-22)25-21/h4-5,8-11,20H,2-3,6-7,12-14,22H2,1H3
• InChIKey: VITANHJBKHSGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-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): -2.6429257
• LogD (pH = 7.4): 0.072925694
• Log P: 3.479149
• 摩尔折射率: 100.8165 cm^3
• 极化性: 39.35857 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.22
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5