1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide hydrate

• ChemBase编号: 220316
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: N1(C(=O)NC(C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(cc1)OC)OC.O
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NC(C)C.O
• InChI: InChI=1S/C23H30N2O5.H2O/c1-14(2)24-23(26)25-10-9-15-11-20(29-5)21(30-6)13-17(15)22(25)16-7-8-18(27-3)19(12-16)28-4;/h7-8,11-14,22H,9-10H2,1-6H3,(H,24,26);1H2
• InChIKey: UEECFXVXYLKATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide hydrate
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-N-isopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide hydrate

登记号

• PubChem SID: 164276226
• PubChem CID: 45371404

理论计算性质

• Acid pKa: 14.741607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.998494
• LogD (pH = 7.4): 2.9984941
• Log P: 2.9984941
• 摩尔折射率: 115.0579 cm^3
• 极化性: 44.499577 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: H2O
• 分类: Derivatives & analogs of Natural Compounds