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

• ChemBase编号: 362851
• 分子式: C25H31N3O7
• 平均质量: 485.52954
• 单一同位素质量: 485.21620035
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H31N3O7/c1-16-22(17(2)35-26-16)15-34-21-12-27(11-19-6-5-7-20(10-19)31-4)23(29)14-28(13-21)25(30)24-18(3)32-8-9-33-24/h5-7,10,21H,8-9,11-15H2,1-4H3
• InChIKey: NSVYUBHRIXZJOB-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-methyl-5,6-dihydro-1,4-dioxine-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-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38582
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13713169
• LogD (pH = 7.4): 0.13716672
• Log P: 0.13716717
• 摩尔折射率: 129.5211 cm^3
• 极化性: 48.776096 Å^3
• 极化表面积: 103.57 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: 2.99
• LOG S: -2.22
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 6