N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 432074
• 分子式: C22H20N4O3S
• 平均质量: 420.4842
• 单一同位素质量: 420.12561152
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H20N4O3S/c1-25(12-17-10-15-6-2-5-9-21(15)30-17)22(27)18-13-26(24-23-18)11-16-14-28-19-7-3-4-8-20(19)29-16/h2-10,13,16H,11-12,14H2,1H3
• InChIKey: KMUCIEMIJQITRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8116305
• LogD (pH = 7.4): 3.8116305
• Log P: 3.8116305
• 摩尔折射率: 124.2716 cm^3
• 极化性: 44.2131 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.92
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5