7-(1-phenylcyclopropaneamido)-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 594425
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)NCC=C)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-13-24-22(28)26-14-10-17-8-9-20(15-18(17)16-26)25-21(27)23(11-12-23)19-6-4-3-5-7-19/h2-9,15H,1,10-14,16H2,(H,24,28)(H,25,27)
• InChIKey: NTHCIIWGPAJQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-phenylcyclopropaneamido)-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(1-phenylcyclopropaneamido)-N-(prop-2-en-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-allyl-7-{[(1-phenylcyclopropyl)carbonyl]amino}-3,4-dihydro-2(1H)-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.55268
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5101306
• LogD (pH = 7.4): 3.5101304
• Log P: 3.5101306
• 摩尔折射率: 111.7758 cm^3
• 极化性: 42.013885 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5