5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 343727
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C21H28ClN3O4/c22-18-2-3-19-17(13-18)15-25(9-12-29-19)21(27)16-1-4-20(26)24(14-16)6-5-23-7-10-28-11-8-23/h2-3,13,16H,1,4-12,14-15H2
• InChIKey: WRSJITYLDNQXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.027307354
• LogD (pH = 7.4): 0.8725147
• Log P: 0.9071626
• 摩尔折射率: 110.4623 cm^3
• 极化性: 42.990696 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.36
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4