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

• ChemBase编号: 642549
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H32N2O4/c1-19(29)22-6-8-23(9-7-22)26(30)28-12-13-32-25-10-5-20(14-24(25)17-28)15-27-11-3-4-21(16-27)18-31-2/h5-10,14,21H,3-4,11-13,15-18H2,1-2H3
• InChIKey: UYELLFOZMJQWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-{[3-(methoxymethyl)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-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
• 别名: 1-(4-{[7-{[3-(methoxymethyl)-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): -0.52428675
• LogD (pH = 7.4): 1.108781
• Log P: 2.628903
• 摩尔折射率: 126.1768 cm^3
• 极化性: 48.174522 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5