1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 760582
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C(=O)(c1c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C22H28N4O4/c1-14-11-24-19(27)9-10-26(14)21(29)17-12-23-18(25-20(17)28)13-30-16-7-5-15(6-8-16)22(2,3)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,27)(H,23,25,28)
• InChIKey: WAQANKRZMFLYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({2-[(4-tert-butylphenoxy)methyl]-4-hydroxypyrimidin-5-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.562012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2733924
• LogD (pH = 7.4): 3.2731056
• Log P: 3.2733963
• 摩尔折射率: 113.0936 cm^3
• 极化性: 42.943558 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.81
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5