3-[(hexylcarbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 474888
• 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)NCCCCCC)C
• Canonical SMILES: CCCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-5-6-7-8-11-21-19(24)13-16-14-26-18-10-9-15(20(25)22(2)3)12-17(18)23(16)4/h9-10,12,16H,5-8,11,13-14H2,1-4H3,(H,21,24)
• InChIKey: WWARXBXWNGCXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(hexylcarbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(hexylcarbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(hexylamino)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.454617
• LogD (pH = 7.4): 2.4546187
• Log P: 2.4546187
• 摩尔折射率: 104.1013 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8