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

• ChemBase编号: 678939
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(19-10-14-26-21-8-4-3-6-18(21)15-19)23-11-13-24-12-9-17-5-1-2-7-20(17)16-24/h1-8,19H,9-16H2,(H,23,25)
• InChIKey: BQSBGNGQPPTQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0388002
• LogD (pH = 7.4): 2.7274845
• Log P: 3.1670845
• 摩尔折射率: 103.9329 cm^3
• 极化性: 40.219692 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4