4-[(5-cyclopentylthiophen-2-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 700333
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: s1c(ccc1CN1CC(OCCC1)CN1CCOCC1)C1CCCC1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H32N2O2S/c1-2-5-17(4-1)20-7-6-19(25-20)16-22-8-3-11-24-18(15-22)14-21-9-12-23-13-10-21/h6-7,17-18H,1-5,8-16H2
• InChIKey: OIJQJSUPUYHSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentylthiophen-2-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(5-cyclopentylthiophen-2-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(5-cyclopentyl-2-thienyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09164243
• LogD (pH = 7.4): 1.9935788
• Log P: 3.3317544
• 摩尔折射率: 103.646 cm^3
• 极化性: 40.612278 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.02
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5