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

• ChemBase编号: 376823
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1c(C)cccc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-7-5-6-8-17(15)13-23-21(26)12-18-14-28-20-10-9-16(22(27)24(2)3)11-19(20)25(18)4/h5-11,18H,12-14H2,1-4H3,(H,23,26)
• InChIKey: KHDDYPLDODBYJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4794753
• LogD (pH = 7.4): 2.479477
• Log P: 2.479477
• 摩尔折射率: 110.6795 cm^3
• 极化性: 41.544605 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: 1.45
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5