2-{2-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 403357
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c12C(N(C(=O)c3sc(cc3)COC)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21N3O2S/c1-28-14-15-9-10-20(29-15)23(27)26-13-11-17-16-6-2-3-7-18(16)25-21(17)22(26)19-8-4-5-12-24-19/h2-10,12,22,25H,11,13-14H2,1H3
• InChIKey: JEPPCDCMDZDTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[5-(methoxymethyl)thiophene-2-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7702122
• LogD (pH = 7.4): 3.77562
• Log P: 3.7756894
• 摩尔折射率: 113.7359 cm^3
• 极化性: 44.47971 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3