N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(morpholin-4-yl)benzamide

• ChemBase编号: 739714
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-24-19-8-3-2-7-18(19)23-20(24)9-10-22-21(26)16-5-4-6-17(15-16)25-11-13-27-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,26)
• InChIKey: CYLLODNGUMBAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-3-(morpholin-4-yl)benzamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.096233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.306459
• LogD (pH = 7.4): 2.478931
• Log P: 2.481692
• 摩尔折射率: 105.9824 cm^3
• 极化性: 40.98428 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.26
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5