N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)isoquinoline-5-carboxamide

• ChemBase编号: 483709
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: C(=O)(c1c2c(cncc2)ccc1)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc2c1ccnc2)Cc1ccccc1C
• InChI: InChI=1S/C21H20N2O/c1-3-13-23(15-18-8-5-4-7-16(18)2)21(24)20-10-6-9-17-14-22-12-11-19(17)20/h3-12,14H,1,13,15H2,2H3
• InChIKey: SREDPWDQSSGKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)isoquinoline-5-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)isoquinoline-5-carboxamide
• 别名: N-allyl-N-(2-methylbenzyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9971516
• LogD (pH = 7.4): 4.0119934
• Log P: 4.012187
• 摩尔折射率: 98.0396 cm^3
• 极化性: 38.3395 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.99
• LOG S: -4.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5