N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 580416
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CNC(=O)c1cc2ncn(c2cc1)CCO)O
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C22H29N3O3/c26-4-3-25-13-24-18-8-17(1-2-19(18)25)21(28)23-12-20(27)22-9-14-5-15(10-22)7-16(6-14)11-22/h1-2,8,13-16,20,26-27H,3-7,9-12H2,(H,23,28)
• InChIKey: WUPPSGLFXFJLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(1-adamantyl)-2-hydroxyethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125166
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5962007
• LogD (pH = 7.4): 1.6620222
• Log P: 1.6629491
• 摩尔折射率: 106.2796 cm^3
• 极化性: 42.231373 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6