1-cycloheptyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 400207
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-23(13-17-12-15-8-6-7-11-19(15)26-17)20(25)18-14-24(22-21-18)16-9-4-2-3-5-10-16/h6-8,11,14,16-17H,2-5,9-10,12-13H2,1H3
• InChIKey: KKIYRXYTJLATAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.691617
• LogD (pH = 7.4): 3.6916173
• Log P: 3.6916173
• 摩尔折射率: 110.9654 cm^3
• 极化性: 38.097908 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4