3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide

• ChemBase编号: 364025
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCN1CCCc3c1cccc3)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-16-21-24-18-8-2-4-10-20(18)26(21)14-11-22(28)23-12-15-25-13-5-7-17-6-1-3-9-19(17)25/h1-4,6,8-10,27H,5,7,11-16H2,(H,23,28)
• InChIKey: WCOPAGDPLAZXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.967856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2180655
• LogD (pH = 7.4): 2.3136554
• Log P: 2.314948
• 摩尔折射率: 109.9392 cm^3
• 极化性: 42.977596 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7