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

• ChemBase编号: 516045
• 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)NC(c1ccccc1)(C)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)(C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C23H29N3O3/c1-23(2,17-9-7-6-8-10-17)24-21(27)14-18-15-29-20-12-11-16(22(28)25(3)4)13-19(20)26(18)5/h6-13,18H,14-15H2,1-5H3,(H,24,27)
• InChIKey: ZFNTVCOTSYWPOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6632056
• LogD (pH = 7.4): 2.663207
• Log P: 2.6632073
• 摩尔折射率: 114.6953 cm^3
• 极化性: 43.46102 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5