N-cyclopropyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide

• ChemBase编号: 217592
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)NC1CC1
• InChI: InChI=1S/C25H31N3O5/c1-31-19-8-4-16(5-9-19)24-20-15-22(33-3)21(32-2)14-17(20)11-13-28(24)25(30)26-12-10-23(29)27-18-6-7-18/h4-5,8-9,14-15,18,24H,6-7,10-13H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: OVHYSAAUXJTIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanamide
• IUPAC传统名: N-cyclopropyl-3-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanamide

登记号

• PubChem SID: 164273502
• PubChem CID: 16407591

理论计算性质

• Acid pKa: 14.71841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9800763
• LogD (pH = 7.4): 1.9800763
• Log P: 1.9800764
• 摩尔折射率: 124.1414 cm^3
• 极化性: 47.996166 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds