3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 782070
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N(Cc1ncccc1)CC1OCCC1)c2)C
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C20H22N4O4/c1-23-17-11-14(7-8-18(17)28-20(23)26)22-19(25)24(13-16-6-4-10-27-16)12-15-5-2-3-9-21-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,25)
• InChIKey: ILTYNXDAAWKNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.352708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5364388
• LogD (pH = 7.4): 1.553844
• Log P: 1.5540713
• 摩尔折射率: 102.9014 cm^3
• 极化性: 39.068195 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.21
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5