4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 860508
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)nnn(c1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-3-10-22(11-4-2)12-7-13-26(22)21(27)18-15-25(24-23-18)14-17-16-28-19-8-5-6-9-20(19)29-17/h3-6,8-9,15,17H,1-2,7,10-14,16H2
• InChIKey: YTTOHEVOUJAPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole
• 别名: 4-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5078485
• LogD (pH = 7.4): 3.5078485
• Log P: 3.5078485
• 摩尔折射率: 121.471 cm^3
• 极化性: 41.98151 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.0
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7