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

• ChemBase编号: 655157
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(CC)CC)C
• Canonical SMILES: CCC(CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-6-14(7-2)12-21-19(24)11-16-13-26-18-9-8-15(20(25)22(3)4)10-17(18)23(16)5/h8-10,14,16H,6-7,11-13H2,1-5H3,(H,21,24)
• InChIKey: WDBZCASJQFYUEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3750212
• LogD (pH = 7.4): 2.375023
• Log P: 2.375023
• 摩尔折射率: 103.9719 cm^3
• 极化性: 39.4013 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: 1.67
• LOG S: -3.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7