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

• ChemBase编号: 836629
• 分子式: C24H28N4O5S
• 平均质量: 484.56792
• 单一同位素质量: 484.17804102
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)Cc2ncsc2)CC(=O)N(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)Cc1ncsc1
• InChI: InChI=1S/C24H28N4O5S/c1-16-22(17(2)33-26-16)13-32-21-10-27(9-18-5-4-6-20(7-18)31-3)24(30)12-28(11-21)23(29)8-19-14-34-15-25-19/h4-7,14-15,21H,8-13H2,1-3H3
• InChIKey: BVPUGADSHDLOTE-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-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(1,3-thiazol-4-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400877
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2422234
• LogD (pH = 7.4): 1.2424551
• Log P: 1.242458
• 摩尔折射率: 127.1341 cm^3
• 极化性: 48.361664 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.65
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7