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

• ChemBase编号: 529610
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-23(2)20(27)15-6-7-18-17(10-15)24(3)16(12-28-18)11-19(26)22-13-21(14-25)8-4-5-9-21/h6-7,10,16,25H,4-5,8-9,11-14H2,1-3H3,(H,22,26)
• InChIKey: HAQXHLAKXAPHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(hydroxymethyl)cyclopentyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[({[1-(hydroxymethyl)cyclopentyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-({[1-(hydroxymethyl)cyclopentyl]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: 14.877489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.008525
• LogD (pH = 7.4): 1.0085267
• Log P: 1.0085268
• 摩尔折射率: 108.3425 cm^3
• 极化性: 41.15617 Å^3
• 极化表面积: 82.11 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: 0.05
• LOG S: -3.39
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6