2-amino-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 416149
• 分子式: C19H21N5O5
• 平均质量: 399.40054
• 单一同位素质量: 399.1542688
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC2(CC1)N=C(NC2=O)N
• InChI: InChI=1S/C19H21N5O5/c1-27-12-2-4-13(5-3-12)28-11-15-21-14(10-29-15)16(25)24-8-6-19(7-9-24)17(26)22-18(20)23-19/h2-5,10H,6-9,11H2,1H3,(H3,20,22,23,26)
• InChIKey: MOYUZUNTMVCUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.45975813
• LogD (pH = 7.4): -0.23804645
• Log P: -0.23433149
• 摩尔折射率: 100.8613 cm^3
• 极化性: 38.429058 Å^3
• 极化表面积: 132.28 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: 7
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.48
• 极化表面积: 132.28 Å^2
• 可自由旋转的化学键: 5