N-(3-phenylpropyl)-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 203979
• 分子式: C30H29N3O
• 平均质量: 447.57076
• 单一同位素质量: 447.23106256
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C30H29N3O/c1-20(2)22-14-16-23(17-15-22)28-29-25(24-12-6-7-13-26(24)32-29)19-27(33-28)30(34)31-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,32H,8,11,18H2,1-2H3,(H,31,34)
• InChIKey: CSSSAVOCTJPTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-1-[4-(propan-2-yl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164259889
• PubChem CID: 5574580

理论计算性质

• Acid pKa: 12.396581
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.069162
• LogD (pH = 7.4): 7.069164
• Log P: 7.0691676
• 摩尔折射率: 137.842 cm^3
• 极化性: 56.76412 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds