1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 589445
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H25N5O3/c29-23(24-11-13-27-12-5-7-17-6-1-2-8-20(17)27)19-15-28(26-25-19)14-18-16-30-21-9-3-4-10-22(21)31-18/h1-4,6,8-10,15,18H,5,7,11-14,16H2,(H,24,29)
• InChIKey: CNCKRVWQAYMHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.710801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2024543
• LogD (pH = 7.4): 3.2485988
• Log P: 3.2492392
• 摩尔折射率: 128.0663 cm^3
• 极化性: 43.923286 Å^3

Provided by Chembridge

• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.25