2-amino-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 327689
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(nc2c1CCCC2)N)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c21-20-23-16-7-3-2-6-15(16)18(24-20)19(25)22-12-13-9-10-26-17-8-4-1-5-14(17)11-13/h1,4-5,8,13H,2-3,6-7,9-12H2,(H,22,25)(H2,21,23,24)
• InChIKey: APAKPWHKZGMSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.45642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8770218
• LogD (pH = 7.4): 2.8773992
• Log P: 2.877404
• 摩尔折射率: 101.202 cm^3
• 极化性: 37.75594 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.19
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 3