N-[5-({7-[(4-hydroxypiperidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 342227
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(sc(cc1)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)O)NC(=O)C
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C22H29N3O3S/c1-16(26)23-22-5-3-20(29-22)15-25-10-11-28-21-4-2-17(12-18(21)14-25)13-24-8-6-19(27)7-9-24/h2-5,12,19,27H,6-11,13-15H2,1H3,(H,23,26)
• InChIKey: GMBXBPQLQIHLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({7-[(4-hydroxypiperidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[7-[(4-hydroxy-1-piperidinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.1761055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8942033
• LogD (pH = 7.4): 0.97153586
• Log P: 1.8859636
• 摩尔折射率: 116.8873 cm^3
• 极化性: 44.765053 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.82
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5