(3S)-2-(5-propyl-1,2-oxazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 692329
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(=O)c2noc(c2)CCC)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: CCCc1onc(c1)C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C19H19N3O4/c1-2-5-11-8-15(21-26-11)18(23)22-10-16-13(9-17(22)19(24)25)12-6-3-4-7-14(12)20-16/h3-4,6-8,17,20H,2,5,9-10H2,1H3,(H,24,25)/t17-/m0/s1
• InChIKey: NYFSYPOIEXUEFW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-(5-propyl-1,2-oxazole-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-(5-propyl-1,2-oxazole-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-[(5-propyl-3-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9600737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1134999
• LogD (pH = 7.4): -0.52017075
• Log P: 2.6613507
• 摩尔折射率: 94.9906 cm^3
• 极化性: 36.55902 Å^3
• 极化表面积: 99.43 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4