1-[4-({6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 865788
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C19H20N2OS/c1-12-4-3-5-15-16-10-21(7-6-17(16)20-19(12)15)9-14-8-18(13(2)22)23-11-14/h3-5,8,11,20H,6-7,9-10H2,1-2H3
• InChIKey: GXFWQRZXCQSGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.89397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8963308
• LogD (pH = 7.4): 3.4390004
• Log P: 3.453016
• 摩尔折射率: 95.9312 cm^3
• 极化性: 37.387695 Å^3
• 极化表面积: 36.1 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.05
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3