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

• ChemBase编号: 461613
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCC)C
• Canonical SMILES: CCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-5-6-7-10-20-18(23)12-15-13-25-17-9-8-14(19(24)21(2)3)11-16(17)22(15)4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H,20,23)
• InChIKey: LWRCOIWXKQIICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-[(pentylcarbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-[(pentylcarbamoyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.403039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0100484
• LogD (pH = 7.4): 2.01005
• Log P: 2.01005
• 摩尔折射率: 99.5003 cm^3
• 极化性: 37.562874 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: 1.32
• LOG S: -2.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7