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

• ChemBase编号: 854046
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: O1c2c(cc(Oc3c(ccc(c3)CN3CCCC3)OC)cc2)CC1CN
• Canonical SMILES: NCC1Cc2c(O1)ccc(c2)Oc1cc(ccc1OC)CN1CCCC1
• InChI: InChI=1S/C21H26N2O3/c1-24-20-6-4-15(14-23-8-2-3-9-23)10-21(20)25-17-5-7-19-16(11-17)12-18(13-22)26-19/h4-7,10-11,18H,2-3,8-9,12-14,22H2,1H3
• InChIKey: NGANAGHYULAFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-[2-methoxy-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0022683
• LogD (pH = 7.4): -0.15986083
• Log P: 2.8080564
• 摩尔折射率: 102.2385 cm^3
• 极化性: 40.097466 Å^3
• 极化表面积: 56.95 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.84
• 极化表面积: 56.95 Å^2
• 可自由旋转的化学键: 6