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

• ChemBase编号: 423255
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2Cc3c(CC2)cccc3)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O2S/c27-23(21-15-29-16-24-21)26-9-10-28-22-6-5-17(11-20(22)14-26)12-25-8-7-18-3-1-2-4-19(18)13-25/h1-6,11,15-16H,7-10,12-14H2
• InChIKey: NQGZVVGEYMBTLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0857078
• LogD (pH = 7.4): 2.8283503
• Log P: 3.4169166
• 摩尔折射率: 115.3379 cm^3
• 极化性: 43.684326 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3