N-({4-hydroxy-1-[(2-methyl-1-benzothiophen-3-yl)methyl]azepan-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 475575
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(c(sc2c1cccc2)C)CN1CCC(CNC(=O)C2CC2)(O)CCC1
• Canonical SMILES: O=C(C1CC1)NCC1(O)CCCN(CC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-15-18(17-5-2-3-6-19(17)26-15)13-23-11-4-9-21(25,10-12-23)14-22-20(24)16-7-8-16/h2-3,5-6,16,25H,4,7-14H2,1H3,(H,22,24)
• InChIKey: JTRLISCPKAXVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(2-methyl-1-benzothiophen-3-yl)methyl]azepan-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(2-methyl-1-benzothiophen-3-yl)methyl]azepan-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-({4-hydroxy-1-[(2-methyl-1-benzothien-3-yl)methyl]-4-azepanyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.34325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41823772
• LogD (pH = 7.4): 0.75730044
• Log P: 2.997378
• 摩尔折射率: 106.0484 cm^3
• 极化性: 42.246395 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.66
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5