N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 469826
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: C12(CC(N(CCCOc3ccc(Cl)cc3)C)CCO1)CCOCC2
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClNO3/c1-21(10-2-11-23-18-5-3-16(20)4-6-18)17-7-12-24-19(15-17)8-13-22-14-9-19/h3-6,17H,2,7-15H2,1H3
• InChIKey: ZGTCKHPFSQKEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1122404
• LogD (pH = 7.4): -0.17448366
• Log P: 2.3443644
• 摩尔折射率: 97.0511 cm^3
• 极化性: 38.25984 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.11
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6