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

• ChemBase编号: 514761
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C27H33N3O4/c31-19-24-6-1-2-11-28(24)17-20-9-10-25-22(15-20)18-29(13-14-34-25)27(33)21-5-3-7-23(16-21)30-12-4-8-26(30)32/h3,5,7,9-10,15-16,24,31H,1-2,4,6,8,11-14,17-19H2
• InChIKey: JTNCKWRHNGIBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-(3-{[7-{[2-(hydroxymethyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7454731
• LogD (pH = 7.4): 0.9997796
• Log P: 2.1567225
• 摩尔折射率: 131.558 cm^3
• 极化性: 50.362167 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.07
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5