6-(benzyloxy)-1-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 451772
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C25H33N3O3S/c1-19-23(32-18-26-19)12-13-24(29)27-14-22(31-17-20-8-4-2-5-9-20)15-28(25(30)16-27)21-10-6-3-7-11-21/h2,4-5,8-9,18,21-22H,3,6-7,10-17H2,1H3
• InChIKey: NVJQNICJNKHIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1016445
• LogD (pH = 7.4): 3.1019735
• Log P: 3.1019778
• 摩尔折射率: 125.3919 cm^3
• 极化性: 48.737606 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7