1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 435705
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c1(nnc(o1)CCC(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1cscc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H21N3O4S/c1-25-16-5-2-4-14-12-23(9-3-10-26-19(14)16)18(24)7-6-17-21-22-20(27-17)15-8-11-28-13-15/h2,4-5,8,11,13H,3,6-7,9-10,12H2,1H3
• InChIKey: YGTGYKWRMOMJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 10-methoxy-5-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6458
• LogD (pH = 7.4): 1.6458001
• Log P: 1.6458001
• 摩尔折射率: 116.576 cm^3
• 极化性: 40.58939 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -3.73
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4