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

• ChemBase编号: 736961
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)N(CC#C)C)C
• Canonical SMILES: C#CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H25N3O4/c1-4-7-21(2)19(24)13-16-14-27-18-6-5-15(12-17(18)22(16)3)20(25)23-8-10-26-11-9-23/h1,5-6,12,16H,7-11,13-14H2,2-3H3
• InChIKey: KNTQZQGZTBKOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47483954
• LogD (pH = 7.4): 0.4748411
• Log P: 0.47484112
• 摩尔折射率: 102.5771 cm^3
• 极化性: 38.30335 Å^3
• 极化表面积: 62.32 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: 0
• Log P: -0.66
• LOG S: -2.65
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4