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

• ChemBase编号: 544935
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(OCC1)ccc(CN1[C@H](C(=O)OC)CCC1)c2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-27-21-7-4-3-6-19(21)15-23(27)25(30)29-12-13-33-24-10-9-18(14-20(24)17-29)16-28-11-5-8-22(28)26(31)32-2/h3-4,6-7,9-10,14-15,22H,5,8,11-13,16-17H2,1-2H3/t22-/m0/s1
• InChIKey: XWDOERSSVITSJI-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9573216
• LogD (pH = 7.4): 3.0276382
• Log P: 3.0919821
• 摩尔折射率: 126.58 cm^3
• 极化性: 49.64243 Å^3
• 极化表面积: 64.01 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: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.49
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4