4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane

• ChemBase编号: 493374
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC(CC1)c1ccccc1)CCN1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H26N2O/c1-2-5-16(6-3-1)17-7-9-19(15-17)11-10-18-8-4-13-20-14-12-18/h1-3,5-6,17H,4,7-15H2
• InChIKey: YVNZYMVMRVSLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane
• IUPAC传统名: 4-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,4-oxazepane
• 别名: 4-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6877115
• LogD (pH = 7.4): -0.14901184
• Log P: 1.9548476
• 摩尔折射率: 84.0547 cm^3
• 极化性: 32.81953 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.72
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4