2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

• ChemBase编号: 354135
• 分子式: C28H37N3O3S
• 平均质量: 495.67668
• 单一同位素质量: 495.25556306
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCC(CN(C)C)(C)C)cc1
• Canonical SMILES: CN(CC(CNC(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2)(C)C)C
• InChI: InChI=1S/C28H37N3O3S/c1-28(2,20-30(3)4)19-29-27(32)17-34-25-10-9-21(15-22(25)16-31-11-13-33-14-12-31)24-18-35-26-8-6-5-7-23(24)26/h5-10,15,18H,11-14,16-17,19-20H2,1-4H3,(H,29,32)
• InChIKey: FGLWKTZZJYEVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.473465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37327814
• LogD (pH = 7.4): 2.0407214
• Log P: 4.006717
• 摩尔折射率: 143.062 cm^3
• 极化性: 58.157043 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.17
• LOG S: -3.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9