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

• ChemBase编号: 578004
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CC1)CC(C)C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)12-21(8-9-21)22-19(25)11-16-13-27-18-7-6-15(20(26)23(3)4)10-17(18)24(16)5/h6-7,10,14,16H,8-9,11-13H2,1-5H3,(H,22,25)
• InChIKey: HECWIPDOVWOJTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 106.5487 cm^3
• 极化性: 40.515903 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.190109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.241832
• LogD (pH = 7.4): 2.2418337
• Log P: 2.241834