N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 724633
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C27H30N4O3S/c1-30(27(32)26-7-4-14-34-26)25(17-19-5-3-6-22(15-19)33-2)21-10-12-31(13-11-21)18-20-8-9-23-24(16-20)29-35-28-23/h3-9,14-16,21,25H,10-13,17-18H2,1-2H3
• InChIKey: HRZNOQJMOXUASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2155185
• LogD (pH = 7.4): 3.9683597
• Log P: 4.602224
• 摩尔折射率: 138.1858 cm^3
• 极化性: 53.568203 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.12
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7