methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 192363
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: N1(C(C(=O)NC(C(=O)OC)Cc2c[nH]c3c2cccc3)CSC1(C)C)C=O
• Canonical SMILES: O=CN1C(CSC1(C)C)C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O4S/c1-19(2)22(11-23)16(10-27-19)17(24)21-15(18(25)26-3)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20H,8,10H2,1-3H3,(H,21,24)
• InChIKey: CASMUKXRBRJMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164248273
• PubChem CID: 3742742

理论计算性质

• Acid pKa: 12.257705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3199748
• LogD (pH = 7.4): 1.3199697
• Log P: 1.319975
• 摩尔折射率: 103.3488 cm^3
• 极化性: 41.314663 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds