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

• ChemBase编号: 388441
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)CN(Cc2c(ccs2)C)CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCc1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C25H33N3O3S/c1-20-10-14-32-23(20)17-26-15-22(31-19-21-7-3-2-4-8-21)16-28(25(30)18-26)13-6-12-27-11-5-9-24(27)29/h2-4,7-8,10,14,22H,5-6,9,11-13,15-19H2,1H3
• InChIKey: DGTBAOVPWUULRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(3-methylthiophen-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(3-methylthiophen-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(3-methyl-2-thienyl)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): 0.6777373
• LogD (pH = 7.4): 2.2643213
• Log P: 2.5575795
• 摩尔折射率: 127.6403 cm^3
• 极化性: 49.29113 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -1.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9