methyl (2S)-1-({4-[(5-acetamidothiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 788093
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3sc(NC(=O)C)cc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C23H29N3O4S/c1-16(27)24-22-8-6-19(31-22)15-25-10-11-30-21-7-5-17(12-18(21)14-25)13-26-9-3-4-20(26)23(28)29-2/h5-8,12,20H,3-4,9-11,13-15H2,1-2H3,(H,24,27)/t20-/m0/s1
• InChIKey: KEGHSBNEHRFDQZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({4-[(5-acetamidothiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(5-acetamidothiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{[5-(acetylamino)-2-thienyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 11.17574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43390912
• LogD (pH = 7.4): 2.6019502
• Log P: 2.809535
• 摩尔折射率: 121.303 cm^3
• 极化性: 46.766586 Å^3
• 极化表面积: 71.11 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6