4-(1H-imidazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 647951
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)nc[nH]c1
• Canonical SMILES: O=C(c1c[nH]cn1)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c23-19(18-11-20-13-21-18)22-8-9-24-16(12-22)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,11,13,16H,8-10,12H2,(H,20,21)
• InChIKey: YTDRXJPJNQCDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-(1H-imidazole-4-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-(1H-imidazol-4-ylcarbonyl)-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.873937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3757236
• LogD (pH = 7.4): 2.382269
• Log P: 2.3824964
• 摩尔折射率: 92.0751 cm^3
• 极化性: 36.254745 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3