4-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 623851
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: N1(Cc2c(OCC1)ccc(c2)Cl)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H35ClN4O3/c28-23-3-6-26-22(19-23)20-32(15-18-35-26)25-7-10-31(11-8-25)24-4-1-21(2-5-24)27(33)29-9-12-30-13-16-34-17-14-30/h1-6,19,25H,7-18,20H2,(H,29,33)
• InChIKey: ZKVZSCQZVUFXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29453683
• LogD (pH = 7.4): 2.6038482
• Log P: 2.9818778
• 摩尔折射率: 140.918 cm^3
• 极化性: 53.769558 Å^3
• 极化表面积: 57.28 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: 4.21
• LOG S: -4.44
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6