4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 378546
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-4-21(13-16-2-3-18-19(12-16)25-11-10-24-18)15-17(23-7-1)14-20-5-8-22-9-6-20/h2-3,12,17H,1,4-11,13-15H2
• InChIKey: CDEJGAHMQLFJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6389773
• LogD (pH = 7.4): 0.3496349
• Log P: 1.1291455
• 摩尔折射率: 96.2618 cm^3
• 极化性: 37.87465 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.22
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 4