N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 550494
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c([nH]c2c1cc(C(=O)NCC(c1occc1)N(CC)CC)cc2)C
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)c1ccc2c(c1)nc([nH]2)C)CC
• InChI: InChI=1S/C19H24N4O2/c1-4-23(5-2)17(18-7-6-10-25-18)12-20-19(24)14-8-9-15-16(11-14)22-13(3)21-15/h6-11,17H,4-5,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: CXYINOJIMZYACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7446251
• LogD (pH = 7.4): 1.305966
• Log P: 2.0336323
• 摩尔折射率: 97.5743 cm^3
• 极化性: 38.272373 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7