N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 741429
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H23N3O/c26-22(18-12-16-3-1-2-4-20(16)24-13-18)25(19-6-7-19)14-15-5-8-21-17(11-15)9-10-23-21/h5,8-13,19,23H,1-4,6-7,14H2
• InChIKey: QTFAUOYPMIMRRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.626048
• LogD (pH = 7.4): 3.667972
• Log P: 3.6685357
• 摩尔折射率: 102.7416 cm^3
• 极化性: 40.202236 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4