7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 491733
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C24H24N2O2S/c27-24(23-6-3-13-29-23)26-11-12-28-22-8-7-18(14-21(22)17-26)15-25-10-9-19-4-1-2-5-20(19)16-25/h1-8,13-14H,9-12,15-17H2
• InChIKey: CZQSVBAPLUWTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9539464
• LogD (pH = 7.4): 3.6965885
• Log P: 4.285155
• 摩尔折射率: 117.3914 cm^3
• 极化性: 44.56238 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3