3-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 586562
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1C)c1ccc(NC(=O)N(Cc2noc3c2CCCC3)C)cc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-18(27-22-12)13-7-9-14(10-8-13)21-19(25)24(2)11-16-15-5-3-4-6-17(15)26-23-16/h7-10H,3-6,11H2,1-2H3,(H,21,25)
• InChIKey: YQBQJRFOEBNFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N-methyl-N'-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.7030325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3352766
• LogD (pH = 7.4): 3.335276
• Log P: 3.335278
• 摩尔折射率: 112.7793 cm^3
• 极化性: 37.431473 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4