4-(cyclopropylmethyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 687696
• 分子式: C18H21NOS
• 平均质量: 299.43044
• 单一同位素质量: 299.1343853
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC1CC1
• Canonical SMILES: Cc1ccc2c(c1)CN(CC1CC1)CC(O2)c1cscc1
• InChI: InChI=1S/C18H21NOS/c1-13-2-5-17-16(8-13)10-19(9-14-3-4-14)11-18(20-17)15-6-7-21-12-15/h2,5-8,12,14,18H,3-4,9-11H2,1H3
• InChIKey: QTQDEFUXMZQHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclopropylmethyl)-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylmethyl)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4766736
• LogD (pH = 7.4): 3.2035787
• Log P: 4.444127
• 摩尔折射率: 87.4667 cm^3
• 极化性: 33.966846 Å^3
• 极化表面积: 12.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.38
• 极化表面积: 12.47 Å^2