ethyl 2-{[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}acetate

• ChemBase编号: 743028
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: N1(C(=O)NCC(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O4/c1-2-29-19(26)12-23-21(28)25-10-9-14-7-8-16(11-15(14)13-25)24-20(27)17-5-3-4-6-18(17)22/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,28)(H,24,27)
• InChIKey: KIJRHKLSAXIHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]acetate
• 别名: ethyl N-{[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.139114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7481709
• LogD (pH = 7.4): 2.74817
• Log P: 2.7481709
• 摩尔折射率: 111.6955 cm^3
• 极化性: 41.976337 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.94
• LOG S: -6.5
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4