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

• ChemBase编号: 345816
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(c2ncccn2)CC(CNC(=O)CN2Cc3c(OC(c4cscc4)C2)ccc(c3)C)CCC1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C26H31N5O2S/c1-19-5-6-23-22(12-19)15-30(16-24(33-23)21-7-11-34-18-21)17-25(32)29-13-20-4-2-10-31(14-20)26-27-8-3-9-28-26/h3,5-9,11-12,18,20,24H,2,4,10,13-17H2,1H3,(H,29,32)
• InChIKey: JWRMTRVYTHBJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1283045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6346009
• LogD (pH = 7.4): 3.6746967
• Log P: 3.7336261
• 摩尔折射率: 135.6073 cm^3
• 极化性: 51.487362 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.4
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6