2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 387912
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cn1nc(nc1C)C)Cc1cccnc1
• InChI: InChI=1S/C24H29N5O4/c1-17-26-18(2)29(27-17)15-24(30)28(14-20-5-4-9-25-12-20)13-19-6-7-22(23(11-19)31-3)33-21-8-10-32-16-21/h4-7,9,11-12,21H,8,10,13-16H2,1-3H3
• InChIKey: LBRWARGTFSPZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1898935
• LogD (pH = 7.4): 1.2624938
• Log P: 1.2635206
• 摩尔折射率: 134.5056 cm^3
• 极化性: 47.189587 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.13
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 8