3-chloro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 435512
• 分子式: C25H31ClN2O4
• 平均质量: 458.97764
• 单一同位素质量: 458.19723516
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C25H31ClN2O4/c26-22-4-1-3-21(17-22)25(29)28(19-24-5-2-13-31-24)18-20-6-8-23(9-7-20)32-16-12-27-10-14-30-15-11-27/h1,3-4,6-9,17,24H,2,5,10-16,18-19H2
• InChIKey: HAKHWOGLPMPLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-chloro-N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.469953
• LogD (pH = 7.4): 3.5876079
• Log P: 3.6608179
• 摩尔折射率: 126.1587 cm^3
• 极化性: 48.85478 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.43
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9