5-cyclopropyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-oxazole

• ChemBase编号: 336647
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H17N3O2/c22-18(16-17(11-5-6-11)23-10-19-16)21-8-7-13-12-3-1-2-4-14(12)20-15(13)9-21/h1-4,10-11,20H,5-9H2
• InChIKey: VENLUYQYXDAZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 5-cyclopropyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-oxazole
• 别名: 2-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0054352
• LogD (pH = 7.4): 2.0054352
• Log P: 2.0054352
• 摩尔折射率: 86.4965 cm^3
• 极化性: 33.45068 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.46
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2