4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(3,4,5-trimethoxyphenyl)butanamide

• ChemBase编号: 220730
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C2
• Canonical SMILES: COc1cc(NC(=O)CCCNC(=O)N2CCc3c(C2)[nH]c2c3cccc2)cc(c1OC)OC
• InChI: InChI=1S/C25H30N4O5/c1-32-21-13-16(14-22(33-2)24(21)34-3)27-23(30)9-6-11-26-25(31)29-12-10-18-17-7-4-5-8-19(17)28-20(18)15-29/h4-5,7-8,13-14,28H,6,9-12,15H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: HDFAQPPCUUVIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(3,4,5-trimethoxyphenyl)butanamide
• IUPAC传统名: 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(3,4,5-trimethoxyphenyl)butanamide

登记号

• PubChem SID: 164276640
• PubChem CID: 42506761

理论计算性质

• Acid pKa: 13.819083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0552645
• LogD (pH = 7.4): 2.0552642
• Log P: 2.0552645
• 摩尔折射率: 129.9248 cm^3
• 极化性: 50.223263 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds