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

• ChemBase编号: 314715
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1oc(cc1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14-3-5-16(27-14)7-8-21-19(25)15-4-6-18-17(13-15)22-20(23(18)2)24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,25)
• InChIKey: YKNXDRCMRRZQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0182314
• LogD (pH = 7.4): 2.1731107
• Log P: 2.1755307
• 摩尔折射率: 103.8353 cm^3
• 极化性: 39.610733 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5