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

• ChemBase编号: 473392
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)21-18(25)10-20-17(24)9-14-11-27-16-7-6-13(19(26)22(3)4)8-15(16)23(14)5/h6-8,12,14H,9-11H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: DCIIEPWJXLPXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-[({[(propan-2-yl)carbamoyl]methyl}carbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(isopropylcarbamoyl)methylcarbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(isopropylamino)-2-oxoethyl]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: 12.629827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09031946
• LogD (pH = 7.4): -0.09032009
• Log P: -0.0903178
• 摩尔折射率: 102.9966 cm^3
• 极化性: 38.814392 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.9
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6