2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 366190
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2CCc3c(CC2)ccc(c3)OC)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C19H19N5O3/c1-27-16-4-2-13-6-8-23(9-7-14(13)10-16)19(26)17-5-3-15(11-18(17)25)24-12-20-21-22-24/h2-5,10-12,25H,6-9H2,1H3
• InChIKey: LAEZHGPYCHMMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.00001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5490878
• LogD (pH = 7.4): 2.453933
• Log P: 2.550449
• 摩尔折射率: 102.986 cm^3
• 极化性: 37.862675 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.66
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3