N-(1H-imidazol-2-ylmethyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

• ChemBase编号: 576129
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NCc1ncc[nH]1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C20H25N5O4/c1-24-15(11-19(26)23-12-18-21-4-5-22-18)13-29-17-3-2-14(10-16(17)24)20(27)25-6-8-28-9-7-25/h2-5,10,15H,6-9,11-13H2,1H3,(H,21,22)(H,23,26)
• InChIKey: WACOOAQZJDDUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.476109
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.93118334
• LogD (pH = 7.4): -0.32278776
• Log P: -0.29774845
• 摩尔折射率: 106.9946 cm^3
• 极化性: 40.3131 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.89
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 5