3-propanamido-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide

• ChemBase编号: 854475
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-20(25)23-19-9-5-8-17(14-19)21(26)22-11-13-24-12-10-16-6-3-4-7-18(16)15-24/h3-9,14H,2,10-13,15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: SFLJRNJGVFUXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propanamido-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-propanamidobenzamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.781719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7308447
• LogD (pH = 7.4): 2.3870158
• Log P: 2.7688146
• 摩尔折射率: 105.4643 cm^3
• 极化性: 39.399433 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6