N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 603707
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: c1(cc(c2sccc2)ccc1OCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCCC1)c1cccs1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H28N2O4S/c29-26(27-15-21-17-30-23-6-1-2-7-24(23)32-21)18-31-22-10-9-19(25-8-5-13-33-25)14-20(22)16-28-11-3-4-12-28/h1-2,5-10,13-14,21H,3-4,11-12,15-18H2,(H,27,29)
• InChIKey: WMHJFVUEOSBBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[2-(1-pyrrolidinylmethyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.945567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.984719
• LogD (pH = 7.4): 2.7367067
• Log P: 3.8564794
• 摩尔折射率: 128.1511 cm^3
• 极化性: 51.238907 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.18
• LOG S: -5.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8