3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase编号: 582663
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H18ClN3O3/c1-10-13(9-24-2)17(21-25-10)18(23)22-7-6-15-12(8-22)11-4-3-5-14(19)16(11)20-15/h3-5,20H,6-9H2,1-2H3
• InChIKey: MTXUNIBWNGDFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• 别名: 6-chloro-2-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.25544
• LogD (pH = 7.4): 2.25544
• Log P: 2.25544
• 摩尔折射率: 96.518 cm^3
• 极化性: 36.78231 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3