6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 861073
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)Cc2sccc2)CC(=O)N(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C25H29N3O5S/c1-17-23(18(2)33-26-17)16-32-21-13-27(12-19-6-4-7-20(10-19)31-3)25(30)15-28(14-21)24(29)11-22-8-5-9-34-22/h4-10,21H,11-16H2,1-3H3
• InChIKey: VVAYFPHLQPNRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[2-(thiophen-2-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(2-thienylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400896
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.110661
• LogD (pH = 7.4): 2.1106958
• Log P: 2.1106963
• 摩尔折射率: 129.1876 cm^3
• 极化性: 49.2043 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.4
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7