1-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 621871
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CC(C(=O)N)CCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)N)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-13-10-22(11-15-9-16(20)4-5-17(15)26-13)8-6-18(24)23-7-2-3-14(12-23)19(21)25/h4-5,9,13-14H,2-3,6-8,10-12H2,1H3,(H2,21,25)
• InChIKey: WUXHCOAWLRHULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperidine-3-carboxamide
• 别名: 1-[3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.188332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59998333
• LogD (pH = 7.4): 1.0340446
• Log P: 1.3835472
• 摩尔折射率: 100.7682 cm^3
• 极化性: 39.318768 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.58
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4