4-(5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane

• ChemBase编号: 825096
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(sc(C2N(Cc3oc(cc3)C)CCC2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC1c1ccc(s1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C20H26N2O3S/c1-15-5-6-16(25-15)14-22-9-2-4-17(22)18-7-8-19(26-18)20(23)21-10-3-12-24-13-11-21/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: KDDPWWMVKBHBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carbonyl)-1,4-oxazepane
• 别名: 4-[(5-{1-[(5-methyl-2-furyl)methyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32748055
• LogD (pH = 7.4): 2.0442903
• Log P: 2.5492606
• 摩尔折射率: 103.4508 cm^3
• 极化性: 39.250336 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4