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

• ChemBase编号: 716514
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: N1(C(=O)OC)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: COC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-24-18(23)21-9-8-12-6-7-14(10-13(12)11-21)20-17(22)15-4-2-3-5-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,20,22)
• InChIKey: PXBYJNXNGCFQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: methyl 7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: methyl 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): 3.496646
• LogD (pH = 7.4): 3.4966455
• Log P: 3.496646
• 摩尔折射率: 94.1434 cm^3
• 极化性: 35.215065 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3