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

• ChemBase编号: 644623
• 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)CCCCO)C
• Canonical SMILES: OCCCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-23(10-6-7-11-24)19(25)13-16-14-27-18-9-8-15(20(26)21(2)3)12-17(18)22(16)4/h8-9,12,16,24H,5-7,10-11,13-14H2,1-4H3
• InChIKey: XWVWGGNSZVWGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(4-hydroxybutyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(4-hydroxybutyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(4-hydroxybutyl)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: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7092851
• LogD (pH = 7.4): 0.70928687
• Log P: 0.70928687
• 摩尔折射率: 106.4733 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8