4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 634273
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Nc1ccc(cc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C18H23N5O4/c1-12-20-16(22-27-12)11-23(2)18(25)21-14-7-5-13(6-8-14)17(24)19-10-15-4-3-9-26-15/h5-8,15H,3-4,9-11H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: LGVYRJZKHWERIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.80999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.058635
• LogD (pH = 7.4): 1.0586336
• Log P: 1.0586352
• 摩尔折射率: 100.801 cm^3
• 极化性: 36.75996 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6