N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 682754
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(noc2c1CCCC2)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H28N2O3/c1-20(13-16-15-4-2-3-5-17(15)23-19-16)14-6-9-22-18(12-14)7-10-21-11-8-18/h14H,2-13H2,1H3
• InChIKey: PDPTXPJOBIZVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0062294
• LogD (pH = 7.4): 0.7531257
• Log P: 1.4231486
• 摩尔折射率: 89.8748 cm^3
• 极化性: 34.51222 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 2.04
• LOG S: -2.73
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3