2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 710285
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)N(Cc2occc2)CCO)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: OCCN(C(=O)C1Cc2ccccc2CN1CC)Cc1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-2-20-13-16-7-4-3-6-15(16)12-18(20)19(23)21(9-10-22)14-17-8-5-11-24-17/h3-8,11,18,22H,2,9-10,12-14H2,1H3
• InChIKey: OSTVHDJCCOUPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-(2-furylmethyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2798316
• LogD (pH = 7.4): 1.6057899
• Log P: 1.736306
• 摩尔折射率: 93.4002 cm^3
• 极化性: 35.977745 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.85
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6