6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 845402
• 分子式: C24H29N5O5
• 平均质量: 467.51756
• 单一同位素质量: 467.21686905
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(onc2C)C)Cc2cc(OC)ccc2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H29N5O5/c1-16-21(17(2)34-26-16)15-33-20-12-28(11-18-6-5-7-19(10-18)32-4)23(30)14-29(13-20)24(31)22-8-9-25-27(22)3/h5-10,20H,11-15H2,1-4H3
• InChIKey: SKXFQIUEYHJBSP-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-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38681
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5654608
• LogD (pH = 7.4): 0.5655101
• Log P: 0.56551075
• 摩尔折射率: 137.0272 cm^3
• 极化性: 47.094074 Å^3
• 极化表面积: 102.93 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: 8
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6