N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 336777
• 分子式: C27H27FN2O3
• 平均质量: 446.5132832
• 单一同位素质量: 446.20057095
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCC1c3c(CCO1)cccc3)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H27FN2O3/c28-23-11-5-4-10-22(23)26-17-30(16-20-8-2-6-12-24(20)33-26)18-27(31)29-15-25-21-9-3-1-7-19(21)13-14-32-25/h1-12,25-26H,13-18H2,(H,29,31)
• InChIKey: OBZXAGHFOPRKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.695792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4270916
• LogD (pH = 7.4): 4.159169
• Log P: 4.1842585
• 摩尔折射率: 125.0335 cm^3
• 极化性: 48.29324 Å^3
• 极化表面积: 50.8 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: 5.0
• LOG S: -5.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5