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

• ChemBase编号: 373245
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1nc[nH]n1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1n[nH]cn1
• InChI: InChI=1S/C17H22N6O3/c1-22(2)17(25)11-4-5-14-13(6-11)23(3)12(9-26-14)7-16(24)18-8-15-19-10-20-21-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: VPFKIVSDJYRKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7756605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.104610346
• LogD (pH = 7.4): 0.08734065
• Log P: 0.10491484
• 摩尔折射率: 98.0105 cm^3
• 极化性: 35.785732 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.9
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5