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

• ChemBase编号: 204442
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C26H27N3O2/c1-16(2)17-9-11-18(12-10-17)24-25-21(20-7-3-4-8-22(20)28-25)14-23(29-24)26(30)27-15-19-6-5-13-31-19/h3-4,7-12,14,16,19,28H,5-6,13,15H2,1-2H3,(H,27,30)
• InChIKey: BPNHMAQYEQHXJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260352
• PubChem CID: 5933490

理论计算性质

• Acid pKa: 12.394907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.030048
• LogD (pH = 7.4): 5.03005
• Log P: 5.0300536
• 摩尔折射率: 122.1281 cm^3
• 极化性: 50.686993 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 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