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

• ChemBase编号: 762239
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CCOCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-23-16(12-19(24)22-15-5-8-27-9-6-15)13-28-18-4-3-14(11-17(18)23)20(25)21-7-10-26-2/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: YCPCKHMMLSLZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[(oxan-4-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-{[(oxan-4-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(tetrahydro-2H-pyran-4-ylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.854845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06788484
• LogD (pH = 7.4): -0.06788306
• Log P: -0.06788302
• 摩尔折射率: 105.648 cm^3
• 极化性: 40.114677 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: -2.49
• LOG S: -1.24
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7