1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 509457
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CCn2nccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCn1cccn1
• InChI: InChI=1S/C23H32N4O3/c1-29-18-20-4-2-9-25(16-20)15-19-5-6-22-21(14-19)17-26(12-13-30-22)23(28)7-11-27-10-3-8-24-27/h3,5-6,8,10,14,20H,2,4,7,9,11-13,15-18H2,1H3
• InChIKey: XGYHQQQPIFISPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(pyrazol-1-yl)propan-1-one
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[3-(1H-pyrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.53

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5968081
• LogD (pH = 7.4): 0.036383685
• Log P: 1.5565287
• 摩尔折射率: 128.2052 cm^3
• 极化性: 45.15257 Å^3
• 极化表面积: 59.83 Å^2