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

• ChemBase编号: 637921
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C1(C(=O)N(Cc2nccs2)CCO)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: OCCN(C(=O)C1Cc2ccccc2CN1CC)Cc1nccs1
• InChI: InChI=1S/C18H23N3O2S/c1-2-20-12-15-6-4-3-5-14(15)11-16(20)18(23)21(8-9-22)13-17-19-7-10-24-17/h3-7,10,16,22H,2,8-9,11-13H2,1H3
• InChIKey: UNCFPNGPWIAYMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20401204
• LogD (pH = 7.4): 1.3326025
• Log P: 1.4080185
• 摩尔折射率: 95.5447 cm^3
• 极化性: 36.897522 Å^3
• 极化表面积: 56.67 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: 1.81
• LOG S: -3.27
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6