N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 358053
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H28N6O2/c1-15-7-9-25(10-8-15)13-19-21-22-23-26(19)14-20(27)24(2)12-17-11-16-5-3-4-6-18(16)28-17/h3-6,15,17H,7-14H2,1-2H3
• InChIKey: XVGUSHUEPGQNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41733742
• LogD (pH = 7.4): 1.3254807
• Log P: 1.3667581
• 摩尔折射率: 119.3271 cm^3
• 极化性: 40.89294 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6