3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 675347
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O4/c1-5-16-21-18(28-22-16)10-20-17(25)9-13-11-27-15-7-6-12(19(26)23(2)3)8-14(15)24(13)4/h6-8,13H,5,9-11H2,1-4H3,(H,20,25)
• InChIKey: SYEBAYHADPFLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.293702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1478165
• LogD (pH = 7.4): 1.1478132
• Log P: 1.1478182
• 摩尔折射率: 104.8327 cm^3
• 极化性: 38.588306 Å^3
• 极化表面积: 100.8 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: 1
• Log P: -0.58
• LOG S: -2.84
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6