methyl 2-[2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)-1,3-thiazol-5-yl]acetate

• ChemBase编号: 566555
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CC(=O)Nc1ncc(s1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N4O3S/c1-26-18(25)8-12-9-20-19(27-12)22-17(24)11-23-7-6-14-13-4-2-3-5-15(13)21-16(14)10-23/h2-5,9,21H,6-8,10-11H2,1H3,(H,20,22,24)
• InChIKey: JCCZNFRNVVHVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)-1,3-thiazol-5-yl]acetate
• IUPAC传统名: methyl 2-[2-(2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamido)-1,3-thiazol-5-yl]acetate
• 别名: methyl {2-[(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylacetyl)amino]-1,3-thiazol-5-yl}acetate

理论计算性质

JChem

• Acid pKa: 10.602402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5336386
• LogD (pH = 7.4): 2.1278703
• Log P: 2.1447039
• 摩尔折射率: 103.7787 cm^3
• 极化性: 40.328873 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6