N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 742626
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCOCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H25N5O3/c1-22(13-16-12-15-4-2-3-5-18(15)27-16)19(25)17-14-24(21-20-17)7-6-23-8-10-26-11-9-23/h2-5,14,16H,6-13H2,1H3
• InChIKey: JLLDOIWLJXGKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30508313
• LogD (pH = 7.4): 1.2073139
• Log P: 1.2479221
• 摩尔折射率: 112.4438 cm^3
• 极化性: 38.503784 Å^3
• 极化表面积: 72.72 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: 0.79
• LOG S: -0.98
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6