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

• ChemBase编号: 726029
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC(C)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-19(2,3)21-17(23)11-14-12-26-16-7-6-13(10-15(16)22(14)4)18(24)20-8-9-25-5/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: YOJMKKRPXBGSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(tert-butylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(tert-butylamino)-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: 14.877431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0248888
• LogD (pH = 7.4): 1.0248905
• Log P: 1.0248905
• 摩尔折射率: 100.9781 cm^3
• 极化性: 38.276142 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: -1.42
• LOG S: -1.95
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7