N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 695539
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC1=CCCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C17H21N3O2/c21-9-8-20-12-19-15-10-14(6-7-16(15)20)17(22)18-11-13-4-2-1-3-5-13/h4,6-7,10,12,21H,1-3,5,8-9,11H2,(H,18,22)
• InChIKey: NUEKWBHOMZJOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.600085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5875175
• LogD (pH = 7.4): 1.6531284
• Log P: 1.6540519
• 摩尔折射率: 86.6506 cm^3
• 极化性: 33.620865 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.21
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5