1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 410013
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H24ClN5O3/c1-15-11-17(12-16(2)20(15)23)30-14-18-13-19(26-31-18)21(29)27-7-4-8-28(10-9-27)22-24-5-3-6-25-22/h3,5-6,11-13H,4,7-10,14H2,1-2H3
• InChIKey: FPGUEXVBUNRABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6906166
• LogD (pH = 7.4): 3.6927722
• Log P: 3.6927996
• 摩尔折射率: 119.8646 cm^3
• 极化性: 44.146786 Å^3
• 极化表面积: 84.59 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: 0
• Log P: 2.83
• LOG S: -5.7
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5