6-(benzyloxy)-4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 863560
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)CN(Cc2oc(cc2)C)CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C25H33N3O4/c1-20-10-11-22(32-20)15-26-16-23(31-19-21-7-3-2-4-8-21)17-28(25(30)18-26)14-6-13-27-12-5-9-24(27)29/h2-4,7-8,10-11,23H,5-6,9,12-19H2,1H3
• InChIKey: XAUANTOKXIKWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(5-methylfuran-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(5-methyl-2-furyl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2184577
• LogD (pH = 7.4): 1.3208592
• Log P: 1.3910847
• 摩尔折射率: 123.2498 cm^3
• 极化性: 47.5133 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -1.46
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9