1-({4-methyl-5-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 639894
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1onc(c1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H30N6O2/c1-15-13-17(28-23-15)20(27)26-11-7-16(8-12-26)19-22-21-18(24(19)2)14-25-9-5-3-4-6-10-25/h13,16H,3-12,14H2,1-2H3
• InChIKey: HLORZRZRZLBNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-[(4-methyl-5-{1-[(3-methylisoxazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3320241
• LogD (pH = 7.4): 0.24781218
• Log P: 0.53417426
• 摩尔折射率: 109.7581 cm^3
• 极化性: 40.408527 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.58
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4