N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 522848
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(=O)NC(C(=O)NC2(CC2)Cc2cc(ccc2)C)Cc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-14-5-4-6-15(11-14)13-21(9-10-21)23-20(25)18-12-16-7-2-3-8-17(16)19(24)22-18/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: DWAGLGBCNLYPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626641
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1100125
• LogD (pH = 7.4): 3.1100128
• Log P: 3.1100128
• 摩尔折射率: 97.4011 cm^3
• 极化性: 37.15664 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.15
• LOG S: -3.48
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4