3-[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 795503
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(CCn2c(=O)oc3c2cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C20H28N6O2/c1-23(2)14-18-21-22-19(24(18)3)15-8-10-25(11-9-15)12-13-26-16-6-4-5-7-17(16)28-20(26)27/h4-7,15H,8-14H2,1-3H3
• InChIKey: INQZYKYQPVLDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
• 别名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.844822
• LogD (pH = 7.4): -0.050343327
• Log P: 0.76642174
• 摩尔折射率: 109.5735 cm^3
• 极化性: 41.26515 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.28
• 极化表面积: 72.33 Å^2
• 可自由旋转的化学键: 6