4-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 414521
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(CC(=O)N2CCC(c3n(cnn3)C)CC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-21-12-19-20-18(21)13-6-8-22(9-7-13)16(24)10-23-14-4-2-3-5-15(14)26-11-17(23)25/h2-5,12-13H,6-11H2,1H3
• InChIKey: FGZNWXIHQGDGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-{2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.277874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.725568
• LogD (pH = 7.4): -0.7254079
• Log P: -0.7254059
• 摩尔折射率: 95.9458 cm^3
• 极化性: 35.87315 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3