1-(1-{2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 347603
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(CC(=O)N2CCC(N3CCC(=O)NCC3)CC2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C26H34N4O3S/c1-19-2-3-23-21(14-19)15-28(16-24(33-23)20-7-13-34-18-20)17-26(32)30-9-4-22(5-10-30)29-11-6-25(31)27-8-12-29/h2-3,7,13-14,18,22,24H,4-6,8-12,15-17H2,1H3,(H,27,31)
• InChIKey: AEDYKSFNTYYADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.53399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7109454
• LogD (pH = 7.4): 0.24562319
• Log P: 1.7689534
• 摩尔折射率: 134.2099 cm^3
• 极化性: 51.92005 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.43
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4