ethyl 4-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 359128
• 分子式: C21H30ClN3O4
• 平均质量: 423.9336
• 单一同位素质量: 423.19248414
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCN1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H30ClN3O4/c1-3-28-21(27)25-10-6-18(7-11-25)23-20(26)8-9-24-13-15(2)29-19-5-4-17(22)12-16(19)14-24/h4-5,12,15,18H,3,6-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: IJGOOMFXCVIBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0587948
• LogD (pH = 7.4): 1.6593199
• Log P: 1.9675951
• 摩尔折射率: 111.9159 cm^3
• 极化性: 43.707935 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4