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

• ChemBase编号: 547691
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(CC1Oc2c(OC1)cccc2)C(C)C
• Canonical SMILES: CC(N(CC1COc2c(O1)cccc2)Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)25(11-16-13-26-18-7-5-6-8-19(18)27-16)12-20-22-23-21(28-20)17-10-9-15(3)24(17)4/h5-10,14,16H,11-13H2,1-4H3
• InChIKey: MKQZRTHOBFFLDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8356713
• LogD (pH = 7.4): 2.3414633
• Log P: 2.565145
• 摩尔折射率: 118.5216 cm^3
• 极化性: 41.58337 Å^3
• 极化表面积: 65.55 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.58
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6