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

• ChemBase编号: 680174
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCC1OCCCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCC1CCCCO1
• InChI: InChI=1S/C20H28N4O3/c1-23-18-6-5-15(19(25)21-8-7-16-4-2-3-11-27-16)14-17(18)22-20(23)24-9-12-26-13-10-24/h5-6,14,16H,2-4,7-13H2,1H3,(H,21,25)
• InChIKey: ROSQOKKTMCRZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8970493
• LogD (pH = 7.4): 2.0519862
• Log P: 2.0544074
• 摩尔折射率: 104.5378 cm^3
• 极化性: 40.558277 Å^3
• 极化表面积: 68.62 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: 1.22
• LOG S: -2.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5