[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine

• ChemBase编号: 655992
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc2OCOc2cc1OC)CC#Cc1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-3-11-22(12-7-10-17-8-5-4-6-9-17)15-18-13-20-21(25-16-24-20)14-19(18)23-2/h3-6,8-9,13-14H,1,11-12,15-16H2,2H3
• InChIKey: OIUGFVFEUYVLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](3-phenylprop-2-yn-1-yl)prop-2-en-1-ylamine
• 别名: N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.428708
• LogD (pH = 7.4): 4.275017
• Log P: 4.3097715
• 摩尔折射率: 96.238 cm^3
• 极化性: 37.976723 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.08
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8