1-methyl-2-(morpholin-4-yl)-N-(thiolan-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 555081
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCSC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC1CSCC1
• InChI: InChI=1S/C17H22N4O2S/c1-20-15-3-2-12(16(22)18-13-4-9-24-11-13)10-14(15)19-17(20)21-5-7-23-8-6-21/h2-3,10,13H,4-9,11H2,1H3,(H,18,22)
• InChIKey: UEGLEJJFMLQCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(thiolan-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(thiolan-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(tetrahydro-3-thienyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6116221
• LogD (pH = 7.4): 1.7656784
• Log P: 1.7680829
• 摩尔折射率: 96.5584 cm^3
• 极化性: 37.401894 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3