2-methyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 604998
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(CCC(=O)NCC1C)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-15-12-20-18(23)6-7-22(15)13-16-2-4-17(5-3-16)26-14-19(24)21-8-10-25-11-9-21/h2-5,15H,6-14H2,1H3,(H,20,23)
• InChIKey: JLYKESACPXHIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 2-methyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.306407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.730136
• LogD (pH = 7.4): -0.9620415
• Log P: 0.033643268
• 摩尔折射率: 97.7913 cm^3
• 极化性: 38.142464 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.75
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5