4-(methoxymethyl)-5-methyl-3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-oxazole

• ChemBase编号: 511862
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C(C)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H25N3O3/c1-12(2)20-18-15(14-7-5-6-8-17(14)22-18)9-10-24(20)21(25)19-16(11-26-4)13(3)27-23-19/h5-8,12,20,22H,9-11H2,1-4H3
• InChIKey: GTNYISRGECECOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.184167
• LogD (pH = 7.4): 3.184167
• Log P: 3.184167
• 摩尔折射率: 105.0172 cm^3
• 极化性: 40.395596 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.44
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4