methyl 1-({4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 330151
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C24H31N3O4S/c1-17-22(32-16-25-17)5-6-23(28)27-11-12-31-21-4-3-18(13-20(21)15-27)14-26-9-7-19(8-10-26)24(29)30-2/h3-4,13,16,19H,5-12,14-15H2,1-2H3
• InChIKey: VTGIALGDTHMORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11244228
• LogD (pH = 7.4): 1.6208619
• Log P: 2.174253
• 摩尔折射率: 124.1207 cm^3
• 极化性: 47.975224 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 1.35
• LOG S: -3.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6