[(2-butoxy-3-methoxyphenyl)methyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine

• ChemBase编号: 646020
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: O1c2c(CC1C)cc(cc2)CNCc1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(CNCc2ccc3c(c2)CC(O3)C)cccc1OC
• InChI: InChI=1S/C22H29NO3/c1-4-5-11-25-22-18(7-6-8-21(22)24-3)15-23-14-17-9-10-20-19(13-17)12-16(2)26-20/h6-10,13,16,23H,4-5,11-12,14-15H2,1-3H3
• InChIKey: CNHSSGDYUMPVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl][(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine
• 别名: (2-butoxy-3-methoxybenzyl)[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8785425
• LogD (pH = 7.4): 3.59175
• Log P: 4.5634165
• 摩尔折射率: 104.9102 cm^3
• 极化性: 41.090355 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.62
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9