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

• ChemBase编号: 678066
• 分子式: C26H27ClN4O2S
• 平均质量: 495.03618
• 单一同位素质量: 494.1543248
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C26H27ClN4O2S/c1-30(26(32)25-7-4-14-33-25)24(16-20-5-2-3-6-21(20)27)19-10-12-31(13-11-19)17-18-8-9-22-23(15-18)29-34-28-22/h2-9,14-15,19,24H,10-13,16-17H2,1H3
• InChIKey: KXHAVNUPZHIRCO-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-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(2-chlorophenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9960682
• LogD (pH = 7.4): 4.745667
• Log P: 5.36394
• 摩尔折射率: 136.5274 cm^3
• 极化性: 52.917473 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7