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

• ChemBase编号: 776000
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CCNCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CCNCC1
• InChI: InChI=1S/C20H30N4O4/c1-24-16(12-19(25)23-15-5-7-21-8-6-15)13-28-18-4-3-14(11-17(18)24)20(26)22-9-10-27-2/h3-4,11,15-16,21H,5-10,12-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: QKIQDQRPBMPTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900909
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.605516
• LogD (pH = 7.4): -2.9212081
• Log P: -0.38531092
• 摩尔折射率: 107.3289 cm^3
• 极化性: 40.921135 Å^3
• 极化表面积: 91.93 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: 3
• Log P: -2.45
• LOG S: -1.26
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7