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

• ChemBase编号: 391390
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: N1(Cc2c(OCC1)cccc2)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCOc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c33-29(15-10-23-6-2-1-3-7-23)30-25-11-13-26(14-12-25)31-18-16-27(17-19-31)32-20-21-34-28-9-5-4-8-24(28)22-32/h1-9,11-14,27H,10,15-22H2,(H,30,33)
• InChIKey: GYQHDLIDXKQWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7780905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1541553
• LogD (pH = 7.4): 3.9110281
• Log P: 5.0199914
• 摩尔折射率: 139.2304 cm^3
• 极化性: 52.87952 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6