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

• ChemBase编号: 473308
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(c2ncccn2)CC(CNC(=O)CCN2Cc3c(OC(C2)c2ccccc2)cccc3)CCC1
• Canonical SMILES: O=C(CCN1CC(Oc2c(C1)cccc2)c1ccccc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C28H33N5O2/c34-27(31-18-22-8-6-16-33(19-22)28-29-14-7-15-30-28)13-17-32-20-24-11-4-5-12-25(24)35-26(21-32)23-9-2-1-3-10-23/h1-5,7,9-12,14-15,22,26H,6,8,13,16-21H2,(H,31,34)
• InChIKey: POPZLTKPBAXHCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7332955
• LogD (pH = 7.4): 2.4704642
• Log P: 3.6767755
• 摩尔折射率: 138.1597 cm^3
• 极化性: 52.914585 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.05
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7