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

• ChemBase编号: 181172
• 分子式: C30H33N3O6
• 平均质量: 531.59952
• 单一同位素质量: 531.23693579
• SMILES: C(=C\1/NC(Cc2c1cccc2)(C)C)(/C(=O)Nc1cc(c(cc1)OC)OC)\C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)/C(=C\1/NC(C)(C)Cc2c1cccc2)/C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H33N3O6/c1-30(2)17-18-9-7-8-10-21(18)27(33-30)26(28(34)31-19-11-13-22(36-3)24(15-19)38-5)29(35)32-20-12-14-23(37-4)25(16-20)39-6/h7-16,33H,17H2,1-6H3,(H,31,34)(H,32,35)
• InChIKey: PAMRCGIBSLCOOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237082
• PubChem CID: 1095050

理论计算性质

• Acid pKa: 12.889177
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.7401402
• LogD (pH = 7.4): 3.7401395
• Log P: 3.740141
• 摩尔折射率: 152.2326 cm^3
• 极化性: 56.87792 Å^3
• 极化表面积: 107.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds