N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 625682
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-4-2-3-5-19(16)18-8-10-24(15-18)11-9-23-22(25)17-6-7-20-21(14-17)27-13-12-26-20/h2-7,14,18H,8-13,15H2,1H3,(H,23,25)
• InChIKey: GHNOJICCFPQPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15078321
• LogD (pH = 7.4): 1.9075694
• Log P: 2.997335
• 摩尔折射率: 106.1584 cm^3
• 极化性: 40.59357 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5