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

• ChemBase编号: 384693
• 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)NCCc1nc(on1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1noc(n1)C
• InChI: InChI=1S/C19H25N5O4/c1-12-21-17(22-28-12)7-8-20-18(25)10-14-11-27-16-6-5-13(19(26)23(2)3)9-15(16)24(14)4/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,20,25)
• InChIKey: CFRRTMVKSRMFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.689627
• LogD (pH = 7.4): 0.68962866
• Log P: 0.68962866
• 摩尔折射率: 104.9052 cm^3
• 极化性: 38.589752 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: -0.94
• LOG S: -2.53
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6