[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 681846
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1cc2CCCc2cc1OC)CC1CCCO1
• InChI: InChI=1S/C19H29NO3/c1-21-10-8-20(14-18-7-4-9-23-18)13-17-11-15-5-3-6-16(15)12-19(17)22-2/h11-12,18H,3-10,13-14H2,1-2H3
• InChIKey: FSHRJMWVQBILLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• 别名: 2-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.46

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8701156
• LogD (pH = 7.4): 2.5983179
• Log P: 3.1362703
• 摩尔折射率: 93.2433 cm^3
• 极化性: 36.236843 Å^3
• 极化表面积: 30.93 Å^2