1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 795509
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1n(ccn1)C)CCC)c2)C)C
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O3/c1-5-9-24(12-17-20-8-10-22(17)3)19(26)21-14-6-7-15-16(11-14)27-13(2)18(25)23(15)4/h6-8,10-11,13H,5,9,12H2,1-4H3,(H,21,26)
• InChIKey: SELFJWRPJKGFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.110809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7730027
• LogD (pH = 7.4): 1.3035079
• Log P: 1.3211372
• 摩尔折射率: 102.8317 cm^3
• 极化性: 38.5771 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5