(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})methylamine

• ChemBase编号: 530592
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(CC1Oc2c(OC1)cccc2)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-8-16(15(2)24(14)23-12-20-21-13-23)9-22(3)10-17-11-25-18-6-4-5-7-19(18)26-17/h4-8,12-13,17H,9-11H2,1-3H3
• InChIKey: QZCBAEFJYJGWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8393228
• LogD (pH = 7.4): -0.065556556
• Log P: 0.76518625
• 摩尔折射率: 104.8259 cm^3
• 极化性: 38.027077 Å^3
• 极化表面积: 57.34 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.47
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 5