[1-({4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 378892
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CC(CO)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)CO
• InChI: InChI=1S/C23H30N2O5/c1-28-16-20-5-7-22(30-20)23(27)25-9-10-29-21-6-4-17(11-19(21)14-25)12-24-8-2-3-18(13-24)15-26/h4-7,11,18,26H,2-3,8-10,12-16H2,1H3
• InChIKey: YNAAXPZJRZJBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-({4-[5-(methoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• 别名: [1-({4-[5-(methoxymethyl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6550765
• LogD (pH = 7.4): 0.08046368
• Log P: 1.2841535
• 摩尔折射率: 114.8583 cm^3
• 极化性: 43.79215 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.48
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 5