4-benzyl-3-ethyl-1-(morpholine-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 639537
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)N1CCOCC1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-17-15-21(19(24)20-10-12-25-13-11-20)9-8-18(23)22(17)14-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3
• InChIKey: FUOGRXMWAJVCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(morpholine-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(morpholine-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(morpholin-4-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1598209
• LogD (pH = 7.4): 1.1598212
• Log P: 1.1598212
• 摩尔折射率: 95.7899 cm^3
• 极化性: 37.06486 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3