ethyl 7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 324172
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-2-25-19(24)22-10-9-13-7-8-15(11-14(13)12-22)21-18(23)16-5-3-4-6-17(16)20/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
• InChIKey: RWQACGXNCDJOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: ethyl 7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: ethyl 7-[(2-chlorobenzoyl)amino]-3,4-dihydroisoquinoline-2(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.197601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8534539
• LogD (pH = 7.4): 3.8534534
• Log P: 3.853454
• 摩尔折射率: 98.892 cm^3
• 极化性: 37.050934 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4