3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 748385
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: O1c2c(OCC1CNCCC(=O)NCc1occc1)cccc2
• Canonical SMILES: O=C(NCc1ccco1)CCNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O4/c20-17(19-11-13-4-3-9-21-13)7-8-18-10-14-12-22-15-5-1-2-6-16(15)23-14/h1-6,9,14,18H,7-8,10-12H2,(H,19,20)
• InChIKey: UKWDSWCPSKGDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.357019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8091828
• LogD (pH = 7.4): -0.19617765
• Log P: 1.0981913
• 摩尔折射率: 83.9164 cm^3
• 极化性: 33.05402 Å^3
• 极化表面积: 72.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.26
• 极化表面积: 72.73 Å^2
• 可自由旋转的化学键: 7