2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 378495
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(CC(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)Cc1ccncc1
• InChI: InChI=1S/C27H30N4O3S/c1-19-2-4-24-22(12-19)14-30(16-25(34-24)21-8-11-35-18-21)17-27(33)31(13-20-6-9-28-10-7-20)15-23-3-5-26(32)29-23/h2,4,6-12,18,23,25H,3,5,13-17H2,1H3,(H,29,32)/t23-,25?/m0/s1
• InChIKey: ZJXRXLCOWWLACU-LFQPHHBNSA-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]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.774575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2379127
• LogD (pH = 7.4): 2.5076723
• Log P: 2.5973763
• 摩尔折射率: 135.6397 cm^3
• 极化性: 52.44618 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.39
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7