1-{4-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 346334
• 分子式: C31H33N3O3S
• 平均质量: 527.67702
• 单一同位素质量: 527.22426293
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)C2CCN(C(=O)C)CC2)csc2c1cccc2
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C31H33N3O3S/c1-22(35)33-13-9-26(10-14-33)34-15-17-37-31-24(20-34)18-23(28-21-38-30-8-3-2-7-27(28)30)19-29(31)36-16-11-25-6-4-5-12-32-25/h2-8,12,18-19,21,26H,9-11,13-17,20H2,1H3
• InChIKey: MGBFVAYLYOHTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-(1-benzothien-3-yl)-9-[2-(2-pyridinyl)ethoxy]-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): 1.9548187
• LogD (pH = 7.4): 3.7299535
• Log P: 4.030011
• 摩尔折射率: 150.3896 cm^3
• 极化性: 60.815804 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.83
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6