2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 707227
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(CC1N(Cc2oc3c(c2)cccc3)CCOC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CC1COCCN1Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-2-22-7-9-23(10-8-22)21(25)14-18-16-26-12-11-24(18)15-19-13-17-5-3-4-6-20(17)27-19/h3-6,13,18H,2,7-12,14-16H2,1H3
• InChIKey: BMSRNZXCISSBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]-1-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]-1-(4-ethylpiperazin-1-yl)ethanone
• 别名: 4-(1-benzofuran-2-ylmethyl)-3-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.059355
• LogD (pH = 7.4): 0.94319654
• Log P: 1.3943669
• 摩尔折射率: 105.2623 cm^3
• 极化性: 42.140785 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5