4-(1,4-dithiepan-6-yl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 616273
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: N1(CC(C(=O)NCCc2ncccc2)OCC1)C1CSCCSC1
• Canonical SMILES: O=C(C1OCCN(C1)C1CSCCSC1)NCCc1ccccn1
• InChI: InChI=1S/C17H25N3O2S2/c21-17(19-6-4-14-3-1-2-5-18-14)16-11-20(7-8-22-16)15-12-23-9-10-24-13-15/h1-3,5,15-16H,4,6-13H2,(H,19,21)
• InChIKey: ZNCYDRFTNFLXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-dithiepan-6-yl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(1,4-dithiepan-6-yl)-N-[2-(pyridin-2-yl)ethyl]morpholine-2-carboxamide
• 别名: 4-(1,4-dithiepan-6-yl)-N-[2-(2-pyridinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.050916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9582917
• LogD (pH = 7.4): 0.6149038
• Log P: 0.8572369
• 摩尔折射率: 100.6037 cm^3
• 极化性: 39.625286 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.34
• LOG S: -2.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5