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

• ChemBase编号: 698916
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1(C(=O)NCC(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H25N3O5/c1-3-30-20(26)13-23-22(28)25-11-10-15-8-9-17(12-16(15)14-25)24-21(27)18-6-4-5-7-19(18)29-2/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: XNIXZFLOMKEGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9864548
• LogD (pH = 7.4): 1.9864542
• Log P: 1.9864548
• 摩尔折射率: 113.3539 cm^3
• 极化性: 42.59506 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.93
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4