5-(3,4-dimethylphenoxymethyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 426885
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2noc(c2)COc2cc(c(cc2)C)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H23N3O3/c1-15-7-8-17(11-16(15)2)29-14-18-12-23(26-30-18)24(28)27-10-9-22-20(13-27)19-5-3-4-6-21(19)25-22/h3-8,11-12,25H,9-10,13-14H2,1-2H3
• InChIKey: BNOMTCHVQIZOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.089703
• LogD (pH = 7.4): 4.089703
• Log P: 4.089703
• 摩尔折射率: 116.0321 cm^3
• 极化性: 44.375725 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: 4.2
• LOG S: -6.59
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4