(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 837546
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(noc1CN(CC1Oc2c(OC1)cccc2)C(C)C)c1occc1
• Canonical SMILES: CC(N(Cc1onc(n1)c1ccco1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(2)22(10-14-12-24-15-6-3-4-7-16(15)25-14)11-18-20-19(21-26-18)17-8-5-9-23-17/h3-9,13-14H,10-12H2,1-2H3
• InChIKey: GWOKFSFMOMODCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})isopropylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}isopropylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7371002
• LogD (pH = 7.4): 3.173441
• Log P: 3.3529615
• 摩尔折射率: 106.2298 cm^3
• 极化性: 37.24989 Å^3
• 极化表面积: 73.76 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: 3.61
• LOG S: -3.87
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 6