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

• ChemBase编号: 585914
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCn1cccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCn1cccc1
• InChI: InChI=1S/C19H23N5O2/c1-22-17-5-4-15(18(25)20-6-9-23-7-2-3-8-23)14-16(17)21-19(22)24-10-12-26-13-11-24/h2-5,7-8,14H,6,9-13H2,1H3,(H,20,25)
• InChIKey: PVEMQDWZEVHFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0794992
• LogD (pH = 7.4): 2.2341552
• Log P: 2.2365708
• 摩尔折射率: 100.5612 cm^3
• 极化性: 38.685192 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.652579

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5