7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 794577
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H30N2OS/c1-2-4-21-17-25(10-7-20(21)3-1)16-19-5-6-24-22(15-19)18-26(11-12-27-24)23-8-13-28-14-9-23/h1-6,15,23H,7-14,16-18H2
• InChIKey: FKKUFFGWQYYPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4-(thian-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(thian-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(tetrahydro-2H-thiopyran-4-yl)-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): -1.0567023
• LogD (pH = 7.4): 2.4131575
• Log P: 4.143865
• 摩尔折射率: 120.0129 cm^3
• 极化性: 46.577656 Å^3
• 极化表面积: 15.71 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: 4.44
• LOG S: -3.58
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3