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

• ChemBase编号: 642569
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-22-15(11-18(23)21-14-4-3-5-14)12-26-17-7-6-13(10-16(17)22)19(24)20-8-9-25-2/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: CECVZPFQHMRIQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8810623
• LogD (pH = 7.4): 0.88106406
• Log P: 0.88106406
• 摩尔折射率: 98.9847 cm^3
• 极化性: 37.557343 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7