N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 473180
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c2cc(C(=O)NCCN3Cc4c(CC3)cccc4)ccc2[nH]c1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O/c24-19(15-5-6-17-18(11-15)22-13-21-17)20-8-10-23-9-7-14-3-1-2-4-16(14)12-23/h1-6,11,13H,7-10,12H2,(H,20,24)(H,21,22)
• InChIKey: KDLUOTOCFAJABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.04158017
• LogD (pH = 7.4): 1.76075
• Log P: 2.1168265
• 摩尔折射率: 94.8849 cm^3
• 极化性: 37.0197 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4