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

• ChemBase编号: 221211
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NC1CC1)C2
• Canonical SMILES: O=C(NC1CC1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(20-12-5-6-12)7-9-19-18(24)22-10-8-14-13-3-1-2-4-15(13)21-16(14)11-22/h1-4,12,21H,5-11H2,(H,19,24)(H,20,23)
• InChIKey: IMQAOZOOGVBYIV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277121
• PubChem CID: 42507354

理论计算性质

• Acid pKa: 14.986111
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.687613
• LogD (pH = 7.4): 0.68761307
• Log P: 0.6876131
• 摩尔折射率: 91.433 cm^3
• 极化性: 36.03309 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 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