(3E)-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide

• ChemBase编号: 833287
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CNC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H26N2O3/c1-2-3-4-19(22)20-12-16-7-8-21(14-16)13-15-5-6-17-18(11-15)24-10-9-23-17/h2-3,5-6,11,16H,4,7-10,12-14H2,1H3,(H,20,22)/b3-2+
• InChIKey: IPODJDWDSIASDS-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide
• IUPAC传统名: (3E)-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide
• 别名: (3E)-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}pent-3-enamide

理论计算性质

JChem

• Acid pKa: 15.420661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0052092
• LogD (pH = 7.4): 0.7643155
• Log P: 1.7431399
• 摩尔折射率: 95.4474 cm^3
• 极化性: 36.652943 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6