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

• ChemBase编号: 410904
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1c(onc1C)C)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1scnc1)C
• InChI: InChI=1S/C19H26N4O4S/c1-12(2)6-22-7-15(26-10-16-13(3)21-27-14(16)4)8-23(9-18(22)24)19(25)17-5-20-11-28-17/h5,11-12,15H,6-10H2,1-4H3
• InChIKey: FCNYSJQFPIZCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432297
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6863434
• LogD (pH = 7.4): 0.6863826
• Log P: 0.68638307
• 摩尔折射率: 105.9072 cm^3
• 极化性: 39.77722 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.03
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5