N4-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 428902
• 分子式: C26H33FN4O3
• 平均质量: 468.5636232
• 单一同位素质量: 468.25366916
• SMILES: C(=O)(N1CCC(C(=O)NCCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C26H33FN4O3/c1-29(2)26(33)31-14-11-19(12-15-31)25(32)28-13-16-30-17-20-7-3-6-10-23(20)34-24(18-30)21-8-4-5-9-22(21)27/h3-10,19,24H,11-18H2,1-2H3,(H,28,32)
• InChIKey: SVIUPRVKERXZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0603485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93541276
• LogD (pH = 7.4): 2.2390733
• Log P: 2.361578
• 摩尔折射率: 129.4553 cm^3
• 极化性: 49.662426 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5