1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 377777
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H26N6O3/c1-27-16-7-4-6-15-12-24(10-5-11-28-19(15)16)18(26)14-25-17(20-21-22-25)13-23-8-2-3-9-23/h4,6-7H,2-3,5,8-14H2,1H3
• InChIKey: TWCBLJJCKRADGJ-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)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 10-methoxy-5-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.70704406
• LogD (pH = 7.4): 0.15292235
• Log P: 0.1890306
• 摩尔折射率: 117.0809 cm^3
• 极化性: 39.758312 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.57
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4