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

• ChemBase编号: 827994
• 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)NCCC)C
• Canonical SMILES: CCCNC(=O)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H28N4O4/c1-5-8-20-18(25)11-21-17(24)10-14-12-27-16-7-6-13(19(26)22(2)3)9-15(16)23(14)4/h6-7,9,14H,5,8,10-12H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: DFDVMILPRKCRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.630417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.015627908
• LogD (pH = 7.4): 0.015627284
• Log P: 0.015629567
• 摩尔折射率: 103.1018 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.05
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7