N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 552411
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CN2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O2/c29-25(18-27-12-13-30-24-10-4-3-8-21(24)16-27)26-22-9-5-11-28(17-22)23-14-19-6-1-2-7-20(19)15-23/h1-4,6-8,10,22-23H,5,9,11-18H2,(H,26,29)
• InChIKey: LYVXVNSNJQHPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.454095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6043568
• LogD (pH = 7.4): 1.7089409
• Log P: 3.077162
• 摩尔折射率: 119.4761 cm^3
• 极化性: 46.465256 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4