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

• ChemBase编号: 601033
• 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)N(CCC(=O)N)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCC(=O)N)C
• InChI: InChI=1S/C20H30N4O4/c1-13(2)24(9-8-18(21)25)19(26)11-15-12-28-17-7-6-14(20(27)22(3)4)10-16(17)23(15)5/h6-7,10,13,15H,8-9,11-12H2,1-5H3,(H2,21,25)
• InChIKey: ULZUCBUVNYCUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-carbamoylethyl)(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-carbamoylethyl)(isopropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-amino-3-oxopropyl)(isopropyl)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: 16.097048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14669314
• LogD (pH = 7.4): 0.14669491
• Log P: 0.14669493
• 摩尔折射率: 107.696 cm^3
• 极化性: 40.647762 Å^3
• 极化表面积: 96.18 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: 1
• Log P: -0.77
• LOG S: -2.7
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7