N-(4-hydroxybutyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

• ChemBase编号: 820780
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NCCCCO)C
• Canonical SMILES: OCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-22-16(13-19(25)21-6-2-3-9-24)14-28-18-5-4-15(12-17(18)22)20(26)23-7-10-27-11-8-23/h4-5,12,16,24H,2-3,6-11,13-14H2,1H3,(H,21,25)
• InChIKey: IOFFMHKPBPVQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC传统名: N-(4-hydroxybutyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• 别名: N-(4-hydroxybutyl)-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.1852255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0896992
• LogD (pH = 7.4): -0.08969762
• Log P: -0.08969759
• 摩尔折射率: 105.9025 cm^3
• 极化性: 40.04454 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.97
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7