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

• ChemBase编号: 320733
• 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)NC(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C19H28N4O4/c1-19(2,18(26)20-3)21-16(24)10-13-11-27-15-8-7-12(17(25)22(4)5)9-14(15)23(13)6/h7-9,13H,10-11H2,1-6H3,(H,20,26)(H,21,24)
• InChIKey: PSOIAXBMMDGBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1,1-dimethyl-2-(methylamino)-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: 12.183125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13782762
• LogD (pH = 7.4): 0.13782299
• Log P: 0.13782935
• 摩尔折射率: 103.0364 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.74
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5