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

• ChemBase编号: 499104
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)NC(C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,3)22-18(26)11-21-17(25)10-14-12-28-16-8-7-13(19(27)23(4)5)9-15(16)24(14)6/h7-9,14H,10-12H2,1-6H3,(H,21,25)(H,22,26)
• InChIKey: QPLZIWDCFBDWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(tert-butylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[(tert-butylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(tert-butylamino)-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: 12.683576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1902572
• LogD (pH = 7.4): 0.19025685
• Log P: 0.19025886
• 摩尔折射率: 107.6348 cm^3
• 极化性: 40.647762 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: -0.07
• LOG S: -3.3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6