N-[(3-methyl-1-benzofuran-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 718615
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c2c(o1)cccc2)C)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1c(CNC2CCOC3(C2)CCOCC3)oc2c1cccc2
• InChI: InChI=1S/C19H25NO3/c1-14-16-4-2-3-5-17(16)23-18(14)13-20-15-6-9-22-19(12-15)7-10-21-11-8-19/h2-5,15,20H,6-13H2,1H3
• InChIKey: YXTWPDSNBHMPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(3-methyl-1-benzofuran-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1169522
• LogD (pH = 7.4): 0.26444647
• Log P: 1.9702815
• 摩尔折射率: 89.9064 cm^3
• 极化性: 36.342064 Å^3
• 极化表面积: 43.63 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.6
• 极化表面积: 43.63 Å^2
• 可自由旋转的化学键: 3