N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 565775
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(19-11-15-26-21-10-4-2-7-18(21)16-19)23-12-14-24-13-5-8-17-6-1-3-9-20(17)24/h1-4,6-7,9-10,19H,5,8,11-16H2,(H,23,25)
• InChIKey: APRMWXSLNFLMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.783751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7314157
• LogD (pH = 7.4): 3.7776773
• Log P: 3.7783003
• 摩尔折射率: 104.4198 cm^3
• 极化性: 39.831177 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4