4-(furan-3-ylmethyl)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazin-2-one

• ChemBase编号: 390465
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)CC1N(Cc3cocc3)CCNC1=O)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C23H26N4O4/c1-30-16-2-3-19-17(10-16)18-13-27(7-4-20(18)25-19)22(28)11-21-23(29)24-6-8-26(21)12-15-5-9-31-14-15/h2-3,5,9-10,14,21,25H,4,6-8,11-13H2,1H3,(H,24,29)
• InChIKey: ANTNXQVQPXBIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-[2-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.708049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1903714
• LogD (pH = 7.4): 0.72838485
• Log P: 0.74219376
• 摩尔折射率: 115.5533 cm^3
• 极化性: 45.400837 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -1.89
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4