1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]ethan-1-one

• ChemBase编号: 551580
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c1-23(34)26-8-10-27(11-9-26)31(35)33-17-18-36-30-12-7-25(19-28(30)21-33)20-32-15-13-29(14-16-32)37-22-24-5-3-2-4-6-24/h2-12,19,29H,13-18,20-22H2,1H3
• InChIKey: AAEOWXPBEUOJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
• 别名: 1-(4-{[7-{[4-(benzyloxy)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.863512
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0177577
• LogD (pH = 7.4): 2.776773
• Log P: 3.8512187
• 摩尔折射率: 146.0702 cm^3
• 极化性: 55.9276 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.14
• LOG S: -4.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7