N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 565731
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c2cc(C(=O)N(CC3OCCC3)CCN(C)C)ccc2)cnnc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)n1cnnc1)CC1CCCO1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)8-9-22(12-17-7-4-10-25-17)18(24)15-5-3-6-16(11-15)23-13-19-20-14-23/h3,5-6,11,13-14,17H,4,7-10,12H2,1-2H3
• InChIKey: QIUNXLMRHIJSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3432004
• LogD (pH = 7.4): -0.58767337
• Log P: 0.51118463
• 摩尔折射率: 109.3682 cm^3
• 极化性: 37.430584 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7