3-(pyrazin-2-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 321036
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)CCc2nccnc2)Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1)CCc1cnccn1
• InChI: InChI=1S/C28H31N5O3/c34-27(8-6-25-17-30-10-11-31-25)33-13-14-36-26-7-5-21(15-24(26)20-33)18-32-12-2-4-23(19-32)28(35)22-3-1-9-29-16-22/h1,3,5,7,9-11,15-17,23H,2,4,6,8,12-14,18-20H2
• InChIKey: JVWXQDSATKOIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-(7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: [1-({4-[3-(2-pyrazinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl](3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.948481
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0023425
• LogD (pH = 7.4): 0.7214416
• Log P: 1.2368017
• 摩尔折射率: 136.3822 cm^3
• 极化性: 52.765434 Å^3
• 极化表面积: 88.52 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: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7