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

• ChemBase编号: 467567
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(c2c(OC(CC(=O)NCC(=O)N)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)NCC(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-21-11-13(9-17(24)20-10-16(19)23)26-15-5-4-12(8-14(15)21)18(25)22-6-2-3-7-22/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: WHVOLWVECFGFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• 别名: N~2~-{[4-methyl-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetyl}glycinamide

理论计算性质

JChem

• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.476993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68158805
• LogD (pH = 7.4): -0.6815827
• Log P: -0.68157935
• 摩尔折射率: 96.4735 cm^3
• 极化性: 36.26733 Å^3

Provided by Chembridge

• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.57