N-{[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 605726
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: n1c2c(cc(c1c1cc(OC)ccc1)CNC1c3c(CCC1)cccc3)c(ccc2OC)OC
• Canonical SMILES: COc1cccc(c1)c1nc2c(OC)ccc(c2cc1CNC1CCCc2c1cccc2)OC
• InChI: InChI=1S/C29H30N2O3/c1-32-22-11-6-10-20(16-22)28-21(17-24-26(33-2)14-15-27(34-3)29(24)31-28)18-30-25-13-7-9-19-8-4-5-12-23(19)25/h4-6,8,10-12,14-17,25,30H,7,9,13,18H2,1-3H3
• InChIKey: WVTFKKQBLDGXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[5,8-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7920897
• LogD (pH = 7.4): 3.8998713
• Log P: 5.9625773
• 摩尔折射率: 134.1755 cm^3
• 极化性: 55.082706 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.91
• LOG S: -5.26
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4