1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 364465
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)CSc2ncccn2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)CSc1ncccn1
• InChI: InChI=1S/C26H29N5O3S/c32-25(19-35-26-28-9-2-10-29-26)31-13-14-33-24-5-4-20(15-21(24)18-31)17-30-11-6-22(7-12-30)34-23-3-1-8-27-16-23/h1-5,8-10,15-16,22H,6-7,11-14,17-19H2
• InChIKey: HPBIYEUUNNMUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-4-[(2-pyrimidinylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.661247
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5679509
• LogD (pH = 7.4): 1.2360613
• Log P: 1.93501
• 摩尔折射率: 136.7518 cm^3
• 极化性: 52.792984 Å^3
• 极化表面积: 80.68 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: 2.15
• LOG S: -3.28
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7