2-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 412194
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCC(=O)NCC1C)c2)N1CCOCC1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-12-20-17(25)5-6-24(13)18(26)14-3-4-16-15(11-14)21-19(22(16)2)23-7-9-27-10-8-23/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,25)
• InChIKey: IAEXGBNQVVCHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.981467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5802818
• LogD (pH = 7.4): 0.7294331
• Log P: 0.7317455
• 摩尔折射率: 101.6661 cm^3
• 极化性: 39.24683 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2