3-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 611591
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cscc1)CC1OCCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H21N3O3S/c1-22-13-21-18-9-15(4-5-17(18)20(22)25)19(24)23(10-14-6-8-27-12-14)11-16-3-2-7-26-16/h4-6,8-9,12-13,16H,2-3,7,10-11H2,1H3
• InChIKey: QQOZKFKEUAXEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.169574
• LogD (pH = 7.4): 2.1699102
• Log P: 2.1699145
• 摩尔折射率: 106.641 cm^3
• 极化性: 38.95255 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5