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

• ChemBase编号: 645179
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC(CO)(C)C)C)C
• Canonical SMILES: OCC(CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,13-24)12-22(5)18(25)10-15-11-27-17-8-7-14(19(26)21(3)4)9-16(17)23(15)6/h7-9,15,24H,10-13H2,1-6H3
• InChIKey: VRDOCHHGBADWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(3-hydroxy-2,2-dimethylpropyl)(methyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-hydroxy-2,2-dimethylpropyl)(methyl)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: 15.087489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80678946
• LogD (pH = 7.4): 0.80679137
• Log P: 0.80679137
• 摩尔折射率: 105.8394 cm^3
• 极化性: 40.040676 Å^3
• 极化表面积: 73.32 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: 1
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6