2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase编号: 388462
• 分子式: C19H24ClNO5
• 平均质量: 381.85056
• 单一同位素质量: 381.13430055
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H24ClNO5/c20-15-11-17-16(24-7-8-25-17)9-13(15)10-18(22)21-14-1-4-26-19(12-14)2-5-23-6-3-19/h9,11,14H,1-8,10,12H2,(H,21,22)
• InChIKey: UHUIYOHCFHTRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.151881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99104565
• LogD (pH = 7.4): 0.9910456
• Log P: 0.99104565
• 摩尔折射率: 96.6873 cm^3
• 极化性: 37.976715 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 3