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

• ChemBase编号: 335426
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: N1(C(=O)CCCCc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H38N2O3/c1-32-22-25-11-7-15-29(20-25)19-24-13-14-27-26(18-24)21-30(16-17-33-27)28(31)12-6-5-10-23-8-3-2-4-9-23/h2-4,8-9,13-14,18,25H,5-7,10-12,15-17,19-22H2,1H3
• InChIKey: YKFRVXBTWCQPNW-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)-5-phenylpentan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-phenylpentan-1-one
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-(5-phenylpentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2319249
• LogD (pH = 7.4): 2.8649836
• Log P: 4.385127
• 摩尔折射率: 133.6284 cm^3
• 极化性: 51.960346 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8