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

• ChemBase编号: 721897
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCc1ccccc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-25(2)23(28)18-11-12-21-20(14-18)26(3)19(16-29-21)15-22(27)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19H,7,10,13,15-16H2,1-3H3,(H,24,27)
• InChIKey: JCHMOFNVFUUEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[(3-phenylpropyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[(3-phenylpropyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-{2-oxo-2-[(3-phenylpropyl)amino]ethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.419079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6992838
• LogD (pH = 7.4): 2.6992855
• Log P: 2.6992855
• 摩尔折射率: 114.9943 cm^3
• 极化性: 43.464092 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7