2-{1-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

• ChemBase编号: 732842
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nnc(c1)c1c(cc2c(c1)OCCO2)OC)C(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)n1nnc(c1)c1cc2OCCOc2cc1OC
• InChI: InChI=1S/C20H22N4O3/c1-4-16(20-13(2)6-5-7-21-20)24-12-15(22-23-24)14-10-18-19(11-17(14)25-3)27-9-8-26-18/h5-7,10-12,16H,4,8-9H2,1-3H3
• InChIKey: NXRVYQHDRMDLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• IUPAC传统名: 2-{1-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• 别名: 2-{1-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5079987
• LogD (pH = 7.4): 3.6004207
• Log P: 3.6017475
• 摩尔折射率: 111.4958 cm^3
• 极化性: 39.942493 Å^3
• 极化表面积: 71.29 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: 2.0
• LOG S: -2.28
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5