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

• ChemBase编号: 489391
• 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)NCCc1ncnn1C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1ncnn1C
• InChI: InChI=1S/C19H26N6O3/c1-23(2)19(27)13-5-6-16-15(9-13)24(3)14(11-28-16)10-18(26)20-8-7-17-21-12-22-25(17)4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,20,26)
• InChIKey: GNSQJKJBMNZHNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.017471008
• LogD (pH = 7.4): 0.017573858
• Log P: 0.01757518
• 摩尔折射率: 117.7422 cm^3
• 极化性: 39.371086 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: -1.32
• LOG S: -2.2
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6