[(5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]dimethylamine

• ChemBase编号: 444673
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1nnc(o1)CN(C)C
• InChI: InChI=1S/C18H21N5O3/c1-22(2)10-16-20-21-17(26-16)18(24)23-7-6-15-13(9-23)12-8-11(25-3)4-5-14(12)19-15/h4-5,8,19H,6-7,9-10H2,1-3H3
• InChIKey: YZIINZVFFPYPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1,3,4-oxadiazol-2-yl)methyl]dimethylamine
• 别名: ({5-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 15.8427105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6981361
• LogD (pH = 7.4): 0.017618787
• Log P: 0.041538082
• 摩尔折射率: 98.6621 cm^3
• 极化性: 37.44484 Å^3
• 极化表面积: 87.49 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 4