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

• ChemBase编号: 460678
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nccs1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-22-15-3-2-13(17(24)20-5-4-16-19-6-11-26-16)12-14(15)21-18(22)23-7-9-25-10-8-23/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,20,24)
• InChIKey: JHJKDNJNHBOSQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6686735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6670536
• LogD (pH = 7.4): 1.8223101
• Log P: 1.8247349
• 摩尔折射率: 100.6641 cm^3
• 极化性: 38.769814 Å^3
• 极化表面积: 72.28 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: 1.49
• LOG S: -3.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5