(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase编号: 408199
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c12c(OCCO2)ccc(c1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19NO3/c1-2-7-18(13-15-4-3-8-19-15)12-14-5-6-16-17(11-14)21-10-9-20-16/h2-6,8,11H,1,7,9-10,12-13H2
• InChIKey: IGRGHESULVEQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(furan-2-ylmethyl)prop-2-en-1-ylamine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-furylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0789771
• LogD (pH = 7.4): 2.6580937
• Log P: 2.9437447
• 摩尔折射率: 81.7243 cm^3
• 极化性: 31.578806 Å^3
• 极化表面积: 34.84 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: 0
• Log P: 3.62
• LOG S: -3.36
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6