N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)propanediamide

• ChemBase编号: 183185
• 分子式: C32H37N3O6
• 平均质量: 559.65268
• 单一同位素质量: 559.26823592
• SMILES: C\1(=C(/C(=O)NCc2cc(c(cc2)OC)OC)\C(=O)NCc2cc(c(cc2)OC)OC)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: COc1cc(CNC(=O)/C(=C/2\NC(C)(C)Cc3c2cccc3)/C(=O)NCc2ccc(c(c2)OC)OC)ccc1OC
• InChI: InChI=1S/C32H37N3O6/c1-32(2)17-22-9-7-8-10-23(22)29(35-32)28(30(36)33-18-20-11-13-24(38-3)26(15-20)40-5)31(37)34-19-21-12-14-25(39-4)27(16-21)41-6/h7-16,35H,17-19H2,1-6H3,(H,33,36)(H,34,37)
• InChIKey: DYZPLXKVNCGEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)propanediamide
• IUPAC传统名: N,N'-bis[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanediamide

登记号

• PubChem SID: 164239095
• PubChem CID: 1761020

理论计算性质

• Acid pKa: 13.572024
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.1538935
• LogD (pH = 7.4): 3.1539493
• Log P: 3.1539502
• 摩尔折射率: 158.341 cm^3
• 极化性: 60.575226 Å^3
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds