3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(propan-2-yl)amino]propanamide

• ChemBase编号: 437966
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N(Cc1cc2c(OCCO2)cc1)(CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCN(C(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H22N2O3/c1-11(2)17(6-5-15(16)18)10-12-3-4-13-14(9-12)20-8-7-19-13/h3-4,9,11H,5-8,10H2,1-2H3,(H2,16,18)
• InChIKey: UPEYSEPQDMZAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(propan-2-yl)amino]propanamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(isopropyl)amino]propanamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(isopropyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.928461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.169945
• LogD (pH = 7.4): -0.66618156
• Log P: 1.1092116
• 摩尔折射率: 77.3317 cm^3
• 极化性: 30.260506 Å^3
• 极化表面积: 64.79 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: 1.96
• LOG S: -2.91
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6