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

• ChemBase编号: 528406
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NC(C)(C)C)C
• Canonical SMILES: CN1C(COc2c1cc(cc2)C(=O)N1CCOCC1)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-20(2,3)21-18(24)12-15-13-27-17-6-5-14(11-16(17)22(15)4)19(25)23-7-9-26-10-8-23/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,21,24)
• InChIKey: YFVMFSAVJOHLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• 别名: N-(tert-butyl)-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: 15.143981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0770401
• LogD (pH = 7.4): 1.0770416
• Log P: 1.0770416
• 摩尔折射率: 103.9058 cm^3
• 极化性: 39.391537 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4