{[2-(cyclopentyloxy)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 759184
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: c1(c(OC2CCCC2)cccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1ccccc1OC1CCCC1)CC1COCCO1
• InChI: InChI=1S/C18H27NO3/c1-19(13-17-14-20-10-11-21-17)12-15-6-2-5-9-18(15)22-16-7-3-4-8-16/h2,5-6,9,16-17H,3-4,7-8,10-14H2,1H3
• InChIKey: AKWOWFLGOPQVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentyloxy)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(cyclopentyloxy)phenyl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[2-(cyclopentyloxy)phenyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7476937
• LogD (pH = 7.4): 2.4460096
• Log P: 2.9059644
• 摩尔折射率: 87.2653 cm^3
• 极化性: 34.55179 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: 3.15
• LOG S: -3.11
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6