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

• ChemBase编号: 449323
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1(c(CN2Cc3c(OCC2)ccc(c3)CN2CC(COC)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H34N4O2/c1-32-21-23-5-3-11-29(18-23)17-22-8-9-27-24(15-22)19-30(13-14-33-27)20-26-7-4-12-31(26)25-6-2-10-28-16-25/h2,4,6-10,12,15-16,23H,3,5,11,13-14,17-21H2,1H3
• InChIKey: DROWPDLTESLLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2791073
• LogD (pH = 7.4): 1.736511
• Log P: 3.3785071
• 摩尔折射率: 142.9179 cm^3
• 极化性: 52.089176 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.17
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6