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

• ChemBase编号: 431306
• 分子式: C21H31N3O6
• 平均质量: 421.48734
• 单一同位素质量: 421.22128573
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C21H31N3O6/c1-13(2)8-23-9-17(29-12-18-14(3)22-30-15(18)4)10-24(11-19(23)25)21(26)20-16(5)27-6-7-28-20/h13,17H,6-12H2,1-5H3
• InChIKey: IMJGTDOUXGNBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-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: 18.430618
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18536699
• LogD (pH = 7.4): -0.18533194
• Log P: -0.1853315
• 摩尔折射率: 112.1895 cm^3
• 极化性: 42.204388 Å^3
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -1.58
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 5