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

• ChemBase编号: 655633
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: N1(C(=O)c2c(cco2)C)CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1occc1C
• InChI: InChI=1S/C25H29N3O6/c1-16-8-9-32-24(16)25(30)28-13-21(33-15-22-17(2)26-34-18(22)3)12-27(23(29)14-28)11-19-6-5-7-20(10-19)31-4/h5-10,21H,11-15H2,1-4H3
• InChIKey: RMQVXHDKRGPWJB-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-(3-methylfuran-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(3-methylfuran-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(3-methyl-2-furoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385857
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7912823
• LogD (pH = 7.4): 1.7913171
• Log P: 1.7913176
• 摩尔折射率: 125.6784 cm^3
• 极化性: 47.149357 Å^3
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.47
• 极化表面积: 98.25 Å^2
• 可自由旋转的化学键: 6