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

• ChemBase编号: 442655
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCn1cncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C19H24N6O2/c1-23-17-4-3-15(18(26)21-5-2-7-24-8-6-20-14-24)13-16(17)22-19(23)25-9-11-27-12-10-25/h3-4,6,8,13-14H,2,5,7,9-12H2,1H3,(H,21,26)
• InChIKey: MKGXTMSNZVIDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4079759
• LogD (pH = 7.4): 1.02709
• Log P: 1.0981765
• 摩尔折射率: 103.6226 cm^3
• 极化性: 39.637974 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6