7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 544030
• 分子式: C23H31NO3S
• 平均质量: 401.56214
• 单一同位素质量: 401.20246486
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1OCCCC1)OCCN(C2)CCC
• Canonical SMILES: CCCN1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C
• InChI: InChI=1S/C23H31NO3S/c1-3-9-24-10-12-26-23-19(15-24)13-18(22-8-7-17(2)28-22)14-21(23)27-16-20-6-4-5-11-25-20/h7-8,13-14,20H,3-6,9-12,15-16H2,1-2H3
• InChIKey: NVNFZTGWSYNDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-methyl-2-thienyl)-4-propyl-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 2.978431
• LogD (pH = 7.4): 4.705636
• Log P: 5.2404976
• 摩尔折射率: 114.7688 cm^3
• 极化性: 45.903152 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.97
• LOG S: -5.53
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4