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

• ChemBase编号: 523732
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCn1nnc(c1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCn1nnc(c1)C
• InChI: InChI=1S/C19H26N6O3/c1-13-11-25(22-21-13)8-7-20-18(26)10-15-12-28-17-6-5-14(19(27)23(2)3)9-16(17)24(15)4/h5-6,9,11,15H,7-8,10,12H2,1-4H3,(H,20,26)
• InChIKey: IGUPDKIPHVESRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22165056
• LogD (pH = 7.4): 0.22165762
• Log P: 0.22165772
• 摩尔折射率: 116.9666 cm^3
• 极化性: 39.380783 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.78
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6