3,4,5-trimethoxy-N-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide

• ChemBase编号: 220976
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCNC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O6/c1-31-16-5-6-19-17(13-16)18-14-28(10-8-20(18)27-19)23(29)7-9-26-25(30)15-11-21(32-2)24(34-4)22(12-15)33-3/h5-6,11-13,27H,7-10,14H2,1-4H3,(H,26,30)
• InChIKey: YYWSEAOLEDRJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-(3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide

登记号

• PubChem SID: 164276886
• PubChem CID: 42507082

理论计算性质

• Acid pKa: 14.348079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3267057
• LogD (pH = 7.4): 1.3267059
• Log P: 1.3267059
• 摩尔折射率: 127.2821 cm^3
• 极化性: 49.565014 Å^3
• 极化表面积: 102.12 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