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

• ChemBase编号: 606945
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1occc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O5/c1-23-15(11-19(24)22-12-16-4-3-8-27-16)13-28-18-6-5-14(10-17(18)23)20(25)21-7-9-26-2/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: JPCKLPAGFURFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(furan-2-ylmethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-furylmethyl)amino]-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: 13.355736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7556489
• LogD (pH = 7.4): 0.7556502
• Log P: 0.75565064
• 摩尔折射率: 104.176 cm^3
• 极化性: 39.243526 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.88
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8