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

• ChemBase编号: 551499
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)c2nccnc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnccn1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H24N4O2/c29-24(22-14-25-8-9-26-22)28-11-12-30-23-6-5-18(13-21(23)17-28)15-27-10-7-19-3-1-2-4-20(19)16-27/h1-6,8-9,13-14H,7,10-12,15-17H2
• InChIKey: RLOORJVJUOFAGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.008429634
• LogD (pH = 7.4): 1.7342126
• Log P: 2.322779
• 摩尔折射率: 115.8157 cm^3
• 极化性: 44.11122 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3