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

• ChemBase编号: 363341
• 分子式: C27H35N3O3S
• 平均质量: 481.6501
• 单一同位素质量: 481.239913
• SMILES: N1(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H35N3O3S/c1-20-5-6-24-23(15-20)16-28(17-25(33-24)22-9-14-34-19-22)18-26(31)29-12-7-21(8-13-29)27(32)30-10-3-2-4-11-30/h5-6,9,14-15,19,21,25H,2-4,7-8,10-13,16-18H2,1H3
• InChIKey: KDSMUBOKEIXCSH-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-(piperidine-1-carbonyl)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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 7-methyl-4-{2-oxo-2-[4-(1-piperidinylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9511284
• LogD (pH = 7.4): 3.231204
• Log P: 3.345829
• 摩尔折射率: 135.3644 cm^3
• 极化性: 52.230946 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4