4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 577689
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c(sc2c1cccc2)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2nc3c(s2)cccc3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H22N2O2S/c1-3-15-12-22(11-14-10-16(23-2)8-9-18(14)24-15)13-20-21-17-6-4-5-7-19(17)25-20/h4-10,15H,3,11-13H2,1-2H3
• InChIKey: ISIPCMVZVRGNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-7-methoxy-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): 3.0170088
• LogD (pH = 7.4): 4.213797
• Log P: 4.304738
• 摩尔折射率: 99.5112 cm^3
• 极化性: 40.263332 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.1
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2