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

• ChemBase编号: 336115
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(CC(=O)N2CCC(CC2)Oc2cnccc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C26H29N3O3S/c1-19-4-5-24-21(13-19)15-28(16-25(32-24)20-8-12-33-18-20)17-26(30)29-10-6-22(7-11-29)31-23-3-2-9-27-14-23/h2-5,8-9,12-14,18,22,25H,6-7,10-11,15-17H2,1H3
• InChIKey: OGZTYFCNHJADRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: 7-methyl-4-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2-(3-thienyl)-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): 1.7535411
• LogD (pH = 7.4): 3.100909
• Log P: 3.2164814
• 摩尔折射率: 129.0522 cm^3
• 极化性: 50.072506 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 4.15
• LOG S: -4.65
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5