4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 419007
• 分子式: C30H33FN2O3
• 平均质量: 488.5930232
• 单一同位素质量: 488.24752115
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C30H33FN2O3/c1-35-21-23-4-3-13-32(19-23)18-22-7-12-29-27(16-22)20-33(14-15-36-29)30(34)26-6-2-5-25(17-26)24-8-10-28(31)11-9-24/h2,5-12,16-17,23H,3-4,13-15,18-21H2,1H3
• InChIKey: AZZUPCMMKFANAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4'-fluoro-3-biphenylyl)carbonyl]-7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.707993
• LogD (pH = 7.4): 3.3410606
• Log P: 4.8611827
• 摩尔折射率: 141.1266 cm^3
• 极化性: 55.038536 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5