dimethyl({2-[(oxolan-2-ylmethyl)({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl})amine

• ChemBase编号: 511203
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: n1c(cc(o1)CN(CC1OCCC1)CCN(C)C)C(C)C
• Canonical SMILES: CN(CCN(Cc1onc(c1)C(C)C)CC1CCCO1)C
• InChI: InChI=1S/C16H29N3O2/c1-13(2)16-10-15(21-17-16)12-19(8-7-18(3)4)11-14-6-5-9-20-14/h10,13-14H,5-9,11-12H2,1-4H3
• InChIKey: PWXMWZBMJSZKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(oxolan-2-ylmethyl)({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl})amine
• IUPAC传统名: (2-{[(3-isopropyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2638118
• LogD (pH = 7.4): 0.2858601
• Log P: 2.0113149
• 摩尔折射率: 85.9869 cm^3
• 极化性: 33.18274 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.77
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8