2-{2-[(prop-2-en-1-yl)amino]benzoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 483260
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)c2c(NCC=C)cccc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C20H21N3O2/c1-2-11-22-17-10-6-5-9-16(17)20(25)23-13-15-8-4-3-7-14(15)12-18(23)19(21)24/h2-10,18,22H,1,11-13H2,(H2,21,24)
• InChIKey: XOLZNXFLJRLLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(prop-2-en-1-yl)amino]benzoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[2-(prop-2-en-1-ylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[2-(allylamino)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.856807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7721028
• LogD (pH = 7.4): 2.7726183
• Log P: 2.7726247
• 摩尔折射率: 99.8606 cm^3
• 极化性: 37.017483 Å^3
• 极化表面积: 75.43 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: 2.66
• LOG S: -3.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5